3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
2.0658 3.1669 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 -1.0646 -0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8109 -0.4389 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 -0.5777 -0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7221 0.6662 0.2360 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5382 -0.6179 0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1391 0.6583 -0.3473 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9305 -0.6083 0.0323 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2192 0.7318 -0.2128 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7421 -1.8955 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 1.9648 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -1.8201 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 1.9534 0.3571 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0955 1.7948 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 -0.2703 -0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3140 -1.7773 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4884 1.2227 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 0.7536 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 -0.8419 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -0.8203 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8164 -1.7601 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4514 -0.4196 -0.5537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1019 -0.4525 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 0.6087 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 0.6841 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 0.8145 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7249 -2.1789 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 -2.7145 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0212 2.1485 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 2.8234 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -1.7590 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7253 -2.7500 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 1.9664 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 2.6980 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 2.0632 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2158 -0.4077 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 -1.7230 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 -2.7491 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1739 1.3726 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 1.7320 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 1.6794 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 0.7591 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 -0.1063 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 -1.8324 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6052 -0.7862 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -0.0030 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 -1.7427 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1733 -0.9074 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 -2.0142 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 -2.5533 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4505 -0.2850 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 3.2997 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1638 -0.7289 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8232 -0.5401 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 15 1 0 0 0 0
2 53 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 21 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
18 22 1 0 0 0 0
18 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 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
4.2 InChl
InChI=1S/C19H32O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,17-,18+,19-/m0/s1
4.3 InChlKey
OFAZPSYXUKIJIK-JGRZZSDMSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CC(C4C3(CCC(C4)O)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O
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
