3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-4.6267 1.3252 -1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6532 -1.4139 -0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0980 0.0061 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 0.5500 -0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3777 -0.7845 0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3194 0.6838 0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4548 -0.4609 -0.5092 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6857 -1.9167 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 1.6043 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 -1.8515 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 2.0291 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8366 -0.5366 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 0.9512 0.0695 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3086 -1.0045 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 -0.3441 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 2.1422 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 0.9009 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 -1.4444 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 1.0011 0.2257 C 1 0 0 0 0 0 0 0 0 0 0 0
4.1941 -1.3291 -0.3032 C 1 0 0 0 0 0 0 0 0 0 0 0
4.7528 -0.1077 0.0501 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.8770 0.5610 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1829 0.5923 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 -0.3152 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 -2.8918 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 -1.8630 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 2.5523 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 1.7922 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -2.1396 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2750 -2.6171 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 2.8644 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 2.1247 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 1.1986 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 -1.0423 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7882 -1.9542 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 -0.2256 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 2.3482 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1823 2.9994 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 -2.4140 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 0.8986 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 1.9595 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 -2.1995 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3095 0.9241 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 40 1 0 0 0 0
2 12 2 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
M ISO 3 19 13 20 13 21 13
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1/i3+1,8+1,11+1
4.3 InChlKey
WPOCIZJTELRQMF-SUZPQBOQSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2=O)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=[13CH][13C](=[13CH]4)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
