3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
4.8816 1.2914 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8518 0.0585 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 0.4969 0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0285 -0.5764 -0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9011 1.8251 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 0.5083 -0.5852 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5599 -0.7643 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -1.7127 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 1.7032 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 0.3974 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 -0.9698 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5026 0.1545 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 0.3678 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 -1.9082 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 -2.0644 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 -0.8410 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 1.4517 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6804 -0.9297 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 1.3507 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.1610 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 -0.2051 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 2.1478 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2712 2.6182 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 0.7275 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9352 -2.4320 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 -2.2671 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 1.6167 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 2.6474 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 -0.8488 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -1.4665 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 -0.7345 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 0.9766 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 -0.0207 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 -2.7855 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 -2.3539 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8356 -2.8865 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 2.3887 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1056 -1.8655 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6103 2.2044 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0523 -0.8363 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 20 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 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
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
4.3 InChlKey
WKRLQDKEXYKHJB-HFTRVMKXSA-N
4.4 Canonical SMILES
CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=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
