3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-4.0232 -0.4465 0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5644 -2.0880 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3332 -1.9790 -1.4948 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 1.3562 0.0429 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3360 1.5534 -0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4455 -0.1972 0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3609 0.7384 0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9352 -0.6255 0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7310 1.2003 -0.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9274 0.2384 -0.4777 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2061 2.0886 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9892 2.9509 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3474 -1.0231 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 -0.7537 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 2.6958 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6412 1.7497 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 1.9494 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 1.1737 -2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8616 0.9775 0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1180 -2.1294 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 -0.1189 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 -0.5482 1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 -2.5186 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 -1.6167 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 1.5039 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 1.5860 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2100 0.1379 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1543 0.6847 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 0.3080 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 -0.8337 0.3785 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1794 -2.1559 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5412 -2.6275 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 -3.2307 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 -0.4978 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 1.0579 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 0.6574 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6877 -0.0239 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 3.1739 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 1.8282 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 3.6471 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 3.4251 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 -0.8090 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 -2.0959 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1709 -1.1657 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 -1.2984 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 3.3951 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 2.8983 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3154 2.2962 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 2.1270 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 1.4218 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 3.0052 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1715 1.9433 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0124 0.1645 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 1.8721 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 1.2229 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4149 -2.3995 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 -2.7792 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 0.4640 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1163 -1.1435 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 -0.9478 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 -2.4697 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7251 -3.5555 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 2.3905 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8715 1.7531 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 0.9908 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3673 1.5646 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 2.6259 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1938 1.1972 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7814 -0.4334 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2598 -0.1674 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1543 1.7590 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2057 0.3861 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7011 0.5310 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8536 0.3524 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3358 0.2627 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9782 -0.9325 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4503 -3.5923 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9535 -1.9326 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2635 -2.7412 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4895 -4.1886 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5275 -2.9738 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1392 -3.3830 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2526 -2.8366 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 30 1 0 0 0 0
2 24 2 0 0 0 0
3 31 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8R,9R,10R,13R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24+,27+,28-,29-,30-/m1/s1
4.3 InChlKey
XSQYWMLMQVUWSF-FEDWKDCGSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@]5(CC[C@H](O5)C(C)(C)O)C
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
