3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
1.3238 2.0202 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 -1.3265 0.5422 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5464 -0.7009 -0.6496 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0164 -0.5283 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3140 -1.7557 0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6197 -1.9262 -0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2484 -1.5575 0.2827 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5114 -2.4832 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 -1.6279 -1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 -2.1539 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3899 -1.8427 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 0.7636 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -0.1993 0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9576 -1.2794 0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6443 -0.2911 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9120 -1.5903 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 0.9531 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -2.7217 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2247 0.0004 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 0.1484 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4324 -1.3724 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0885 -2.2835 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 -0.3693 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2182 0.9549 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3845 2.2413 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 0.0371 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3529 3.2534 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4179 0.3791 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9289 3.6541 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4560 4.5009 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7893 0.7864 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2412 1.7373 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6744 0.2330 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5782 2.1348 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0113 0.6304 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4633 1.5814 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9780 0.2830 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 -0.4066 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -2.6028 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6770 -2.9880 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 -2.7980 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -3.3661 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 -2.5854 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 -1.1739 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 -1.3729 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 -3.0586 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 -1.0420 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7020 -2.7738 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 0.7840 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1077 1.6247 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 -0.2304 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 -1.0523 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2704 -0.7224 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 0.0573 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 0.5972 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 -0.8119 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -2.5439 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 -2.6663 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 -2.7205 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5305 -3.6913 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6360 -0.2421 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2981 0.5640 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 0.8732 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7515 -1.0568 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -2.3306 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1550 -2.5887 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0572 -1.8622 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9382 -3.1854 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1930 0.4696 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8432 1.1885 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7464 1.9841 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4021 2.7132 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3489 2.7966 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8936 4.0111 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0174 2.8163 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5688 4.4563 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7893 4.2376 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4899 5.0104 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1792 5.2116 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5635 2.1779 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3372 -0.5092 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9303 2.8752 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7006 0.1996 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5043 1.8908 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 39 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 40 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 17 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 51 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 21 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 24 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 23 2 0 0 0 0
20 63 1 0 0 0 0
21 23 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 27 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 28 3 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 73 1 0 0 0 0
28 31 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 80 1 0 0 0 0
33 35 2 0 0 0 0
33 81 1 0 0 0 0
34 36 2 0 0 0 0
34 82 1 0 0 0 0
35 36 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-phenylethynyl)-1,2,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C35H48O/c1-24(2)10-9-11-25(3)29-16-17-30-28-23-33(36)32-22-27(15-14-26-12-7-6-8-13-26)18-20-35(32,5)31(28)19-21-34(29,30)4/h6-8,12-13,22,24-25,28-32H,9-11,16-21,23H2,1-5H3/t25-,28-,29-,30-,31+,32+,34-,35-/m1/s1
4.3 InChlKey
NYPBNWJYMDPZBY-DYAYXOCJSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CC(=O)[C@H]4[C@@]3(CCC(=C4)C#CC5=CC=CC=C5)C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
