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No. | 取代位置 | 碳原子类型 | 0 | −1 | −2 | No. | 取代位置 | 碳原子类型 | 0 | −1 | −2 |
1 | 1,3,26,28 | C1-C1-C1-C1 | 0.743 | 1.258 | 1.773 | 41 | 6,8,21,25 | C2-C2-C2-C2 | 0.622 | 1.127 | 1.631 |
2 | 1,3,26,29 | C1-C1-C1-C1 | 0.820 | 1.294 | 1.768 | 42 | 6,10,17,21 | C2-C2-C2-C2 | 0.680 | 1.175 | 1.670 |
3 | 1,3,28,30 | C1-C1-C1-C1 | 0.755 | 1.264 | 1.774 | 43 | 6,10,17,23 | C2-C2-C2-C2 | 0.645 | 1.155 | 1.665 |
4 | 1,4,26,28 | C1-C1-C1-C1 | 0.820 | 1.292 | 1.765 | 44 | 6,10,19,23 | C2-C2-C2-C2 | 0.672 | 1.163 | 1.654 |
5 | 2,3,26,27 | C1-C1-C1-C1 | 0.831 | 1.303 | 1.775 | 45 | 6,8,16,17 | C2-C2-C3-C2 | 0.531 | 1.019 | 1.507 |
6 | 2,3,26,28 | C1-C1-C1-C1 | 0.803 | 1.289 | 1.774 | 46 | 6,8,16,19 | C2-C2-C3-C2 | 0.498 | 1.019 | 1.540 |
7 | 2,3,26,29 | C1-C1-C1-C1 | 0.815 | 1.293 | 1.771 | 47 | 6,8,16,21 | C2-C2-C3-C2 | 0.543 | 1.045 | 1.547 |
8 | 2,3,26,30 | C1-C1-C1-C1 | 0.792 | 1.275 | 1.759 | 48 | 6,8,16,23 | C2-C2-C3-C2 | 0.552 | 1.055 | 1.558 |
9 | 2,4,26,27 | C1-C1-C1-C1 | 0.830 | 1.303 | 1.775 | 49 | 6,8,16,25 | C2-C2-C3-C2 | 0.499 | 1.015 | 1.531 |
10 | 2,4,26,29 | C1-C1-C1-C1 | 0.755 | 1.264 | 1.774 | 50 | 6,8,16,18 | C2-C2-C3-C3 | 0.483 | 0.996 | 1.508 |
11 | 1,2,6,8 | C1-C1-C2-C2 | 0.593 | 1.118 | 1.643 | 51 | 6,8,16,20 | C2-C2-C3-C3 | 0.399 | 0.940 | 1.482 |
12 | 1,2,6,10 | C1-C1-C2-C2 | 0.607 | 1.142 | 1.678 | 52 | 6,8,16,22 | C2-C2-C3-C3 | 0.476 | 0.971 | 1.466 |
13 | 1,2,6,12 | C1-C1-C2-C2 | 0.686 | 1.199 | 1.712 | 53 | 6,8,16,24 | C2-C2-C3-C3 | 0.397 | 0.938 | 1.480 |
14 | 1,2,6,14 | C1-C1-C2-C2 | 0.699 | 1.199 | 1.698 | 54 | 6,7,16,17 | C2-C3-C3-C2 | 0.398 | 0.911 | 1.423 |
15 | 1,3,6,8 | C1-C1-C2-C2 | 0.669 | 1.168 | 1.666 | 55 | 6,7,16,19 | C2-C3-C3-C2 | 0.416 | 0.919 | 1.423 |
16 | 1,3,6,10 | C1-C1-C2-C2 | 0.652 | 1.172 | 1.692 | 56 | 6,7,16,21 | C2-C3-C3-C2 | 0.435 | 0.926 | 1.417 |
17 | 1,3,6,12 | C1-C1-C2-C2 | 0.593 | 1.138 | 1.682 | 57 | 6,7,16,23 | C2-C3-C3-C2 | 0.415 | 0.915 | 1.416 |
18 | 1,3,6,14 | C1-C1-C2-C2 | 0.555 | 1.105 | 1.655 | 58 | 6,7,16,25 | C2-C3-C3-C2 | 0.373 | 0.856 | 1.339 |
19 | 1,2,6,7 | C1-C1-C2-C3 | 0.600 | 1.094 | 1.588 | 59 | 6,9,16,17 | C2-C3-C3-C2 | 0.477 | 0.968 | 1.459 |
20 | 1,2,6,9 | C1-C1-C2-C3 | 0.589 | 1.085 | 1.581 | 60 | 6,9,16,19 | C2-C3-C3-C2 | 0.494 | 0.991 | 1.488 |
21 | 1,2,6,11 | C1-C1-C2-C3 | 0.595 | 1.099 | 1.603 | 61 | 6,9,16,21 | C2-C3-C3-C2 | 0.499 | 0.998 | 1.496 |
22 | 1,2,6,13 | C1-C1-C2-C3 | 0.571 | 1.094 | 1.617 | 62 | 6,9,16,23 | C2-C3-C3-C2 | 0.488 | 0.984 | 1.481 |
23 | 1,2,6,15 | C1-C1-C2-C3 | 0.525 | 1.061 | 1.597 | 63 | 6,9,16,25 | C2-C3-C3-C2 | 0.464 | 0.953 | 1.442 |
24 | 1,3,6,7 | C1-C1-C2-C3 | 0.494 | 1.031 | 1.568 | 64 | 6,7,16,18 | C2-C3-C3-C3 | 0.335 | 0.828 | 1.320 |
25 | 1,3,6,9 | C1-C1-C2-C3 | 0.481 | 1.032 | 1.583 | 65 | 6,7,16,20 | C2-C3-C3-C3 | 0.265 | 0.747 | 1.229 |
26 | 1,3,6,11 | C1-C1-C2-C3 | 0.590 | 1.088 | 1.586 | 66 | 6,7,16,22 | C2-C3-C3-C3 | 0.251 | 0.782 | 1.312 |
27 | 1,3,6,13 | C1-C1-C2-C3 | 0.598 | 1.092 | 1.585 | 67 | 6,7,16,24 | C2-C3-C3-C3 | 0.341 | 0.840 | 1.338 |
28 | 1,3,6,15 | C1-C1-C2-C3 | 0.612 | 1.107 | 1.601 | 68 | 6,9,16,18 | C2-C3-C3-C3 | 0.378 | 0.874 | 1.369 |
29 | 6,8,10,12 | C2-C2-C2-C2 | 0.557 | 1.086 | 1.615 | 69 | 6,9,16,20 | C2-C3-C3-C3 | 0.397 | 0.872 | 1.346 |
30 | 6,8,10,17 | C2-C2-C2-C2 | 0.560 | 1.085 | 1.611 | 70 | 6,9,16,22 | C2-C3-C3-C3 | 0.367 | 0.850 | 1.334 |
31 | 6,8,10,19 | C2-C2-C2-C2 | 0.614 | 1.100 | 1.586 | 71 | 6,9,16,24 | C2-C3-C3-C3 | 0.405 | 0.900 | 1.395 |
32 | 6,8,10,23 | C2-C2-C2-C2 | 0.604 | 1.111 | 1.617 | 72 | 9,11,26,27 | C3-C3-C1-C1 | 0.544 | 1.025 | 1.507 |
33 | 6,8,12,17 | C2-C2-C2-C2 | 0.615 | 1.121 | 1.627 | 73 | 9,11,13,15 | C3-C3-C3-C3 | 0.317 | 0.848 | 1.379 |
34 | 6,8,12,21 | C2-C2-C2-C2 | 0.643 | 1.139 | 1.634 | 74 | 9,11,13,18 | C3-C3-C3-C3 | 0.276 | 0.772 | 1.268 |
35 | 6,8,12,23 | C2-C2-C2-C2 | 0.660 | 1.152 | 1.643 | 75 | 9,11,13,20 | C3-C3-C3-C3 | 0.204 | 0.720 | 1.235 |
36 | 6,8,17,19 | C2-C2-C2-C2 | 0.532 | 1.035 | 1.539 | 76 | 9,11,13,22 | C3-C3-C3-C3 | 0.258 | 0.719 | 1.179 |
37 | 6,8,17,21 | C2-C2-C2-C2 | 0.635 | 1.127 | 1.618 | 77 | 9,11,15,16 | C3-C3-C3-C3 | 0.300 | 0.783 | 1.267 |
38 | 6,8,17,23 | C2-C2-C2-C2 | 0.627 | 1.124 | 1.622 | 78 | 9,11,15,18 | C3-C3-C3-C3 | 0.207 | 0.703 | 1.199 |
39 | 6,8,17,25 | C2-C2-C2-C2 | 0.539 | 1.057 | 1.574 | 79 | 9,11,15,20 | C3-C3-C3-C3 | 0.184 | 0.708 | 1.232 |
40 | 6,8,21,23 | C2-C2-C2-C2 | 0.598 | 1.102 | 1.606 | 80 | C30(D5h) |
| −0.875 | −0.605 | −0.336 |