3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.6613 -0.6933 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 -0.8407 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 0.7693 0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2400 -0.2344 -0.6110 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0468 1.0605 -0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7593 -0.2815 -0.4030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4645 -1.5644 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 -0.2271 0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4067 1.9313 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 -1.3800 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 0.0046 -1.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8011 1.2732 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7098 2.1194 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4654 0.2387 -2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 2.3403 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 1.0164 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 -1.2180 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 -1.0322 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7096 -1.7292 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9319 0.7540 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4895 -0.6198 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 -1.6869 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 0.3334 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1472 1.4684 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8943 -0.6475 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -2.0063 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9858 -2.2973 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 2.4841 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 2.6434 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 -1.1614 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 -2.3430 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 0.4711 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4662 1.7625 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 1.4166 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 3.0743 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 1.8082 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 1.1666 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 -0.5193 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 0.4170 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 2.8041 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 3.0396 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 -2.0259 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8559 -0.9202 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4479 -1.6004 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -2.1126 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 -2.5405 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 1.5001 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 -2.2678 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 44 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 3 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
4.3 InChlKey
VIKNJXKGJWUCNN-XGXHKTLJSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
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
