3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.2498 2.5774 -0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 1.4631 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1309 0.1811 1.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 -1.0131 -0.4199 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7783 0.2808 0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3303 -1.0621 0.1639 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2102 0.1318 -0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2616 0.4287 -0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0985 1.5427 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 1.3892 0.3272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9055 -2.2462 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 -2.3030 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 -0.8831 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 -2.1576 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 -0.3861 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 1.5893 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 0.2745 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -1.7246 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 0.7449 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 1.6019 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 -0.9499 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 0.3904 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0239 0.2739 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7386 -0.1438 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 -0.9874 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 0.1618 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 -0.9840 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 2.3910 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 1.8501 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 1.3418 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4326 -3.1552 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 -2.3480 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -3.1038 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 -2.6829 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 -2.2031 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8823 -3.0425 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 1.5073 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.5602 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 0.5557 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6762 -0.6594 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0910 1.0369 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 -2.3417 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 0.7060 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 0.0359 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 1.7481 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 2.3790 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7822 1.8169 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7508 -1.8975 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 2.7276 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 -0.6183 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4088 -0.8523 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3263 0.6909 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 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 25 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 10 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
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h6,10,15,17-19,24H,4-5,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1
4.3 InChlKey
ZTDAXWJYRPVTPO-GGLFOPPFSA-N
4.4 Canonical SMILES
CC(=O)C1=CCC2C1(C(CC3C2CCC4=CC(=O)CCC34C)O)C
4.5 lsomeric SMILES
CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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
