3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-7.5803 0.3333 0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 -0.5279 0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2675 0.6008 0.7573 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4079 -0.4066 0.7019 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2514 1.7738 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 1.1172 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2813 -1.8440 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 0.7455 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -0.5204 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 -1.1452 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3745 -0.4544 -0.3724 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1194 -0.3070 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 -1.6982 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 0.9789 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 -1.2667 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7649 1.9348 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5297 -2.6336 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5193 -1.0497 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4173 1.1327 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 2.0550 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7291 -1.1493 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 -0.5429 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1917 0.3058 0.4228 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7519 0.0053 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0693 0.6102 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2252 -0.1399 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1087 2.0926 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 0.3217 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 -0.7641 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0915 2.4718 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 2.3423 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2504 1.5072 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 1.3835 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 -2.1768 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 -2.6409 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4930 -1.0700 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 0.5566 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 -0.1409 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 -1.1833 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 -2.6310 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 -2.3308 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 -0.9277 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2425 2.8620 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4687 -2.7935 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -3.1342 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 -3.1474 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5460 -1.0051 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 -2.1056 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 -0.5109 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7298 2.1819 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 0.8353 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5741 3.0574 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0273 -1.6514 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -1.6877 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1258 -0.5682 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0686 0.7383 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5094 0.0290 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8617 1.2641 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1921 0.5298 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1877 0.2779 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2150 -1.1997 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1734 -0.0783 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2935 2.6396 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0528 2.5463 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0145 2.2412 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 58 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 2 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C26H38O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-9,13,17-18,20,22-23,27H,10-12,14-16H2,1-5H3/b7-6+/t18-,20+,22-,23+,25+,26-/m1/s1
4.3 InChlKey
WNMPECVUVQDPTP-HLFURJJSSA-N
4.4 Canonical SMILES
C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)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
