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
-4.9348 -1.1723 -0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8828 -0.1179 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 0.7074 -0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6435 -0.6094 0.2345 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5437 0.8178 0.2182 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9949 1.7871 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 -1.7456 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0827 -0.3180 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 -0.4743 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3481 1.1754 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 2.0182 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6148 -0.8494 1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4454 -1.5987 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 2.1598 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 -0.3912 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 0.8670 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 -1.5414 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 0.9442 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 -1.4506 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 -0.2081 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 0.7117 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 0.9599 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 2.7358 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 1.9844 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2786 -1.7792 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 -2.7120 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 1.4380 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 1.4672 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 2.9448 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 1.8958 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0863 -0.0342 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1718 -1.7603 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5989 -0.9737 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -2.4943 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 2.5007 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 2.9302 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 -2.5406 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 1.9192 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5072 -2.3595 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1357 0.8205 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 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 6 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 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 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 17 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
(8S,13S,14S)-3-hydroxy-13-methyl-7,8,12,14,15,16-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/h3,5,8,10,15-16,19H,2,4,6-7,9H2,1H3/t15-,16+,18+/m1/s1
4.3 InChlKey
SONVSJYKHAWLHA-RYRKJORJSA-N
4.4 Canonical SMILES
CC12CC=C3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)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
