3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.9632 1.0598 -0.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 -0.2091 -0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 -0.7730 0.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1867 0.4552 -0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0288 -0.7152 -0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7835 0.5667 0.1329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6636 0.4756 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5786 1.7940 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 1.7559 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 -2.0801 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 -1.8365 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 -0.8997 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5040 -2.1040 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 1.5892 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 0.2327 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 -1.2695 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 0.7550 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7148 0.7754 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 1.4136 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5143 -1.0577 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 0.0717 -0.8493 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7233 -0.7256 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 0.3247 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 -0.7039 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 2.0761 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 2.6005 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 1.7006 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 2.6970 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -2.9367 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1351 -2.2084 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7531 -2.7715 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 -2.0459 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 -2.1277 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 -3.0378 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 1.5896 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 2.5803 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4470 -1.5380 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 -1.5895 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 1.6769 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 0.8263 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -0.0587 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4084 1.8036 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 0.6530 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 0.1117 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 1.5033 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4808 2.2232 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8954 -2.0626 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4026 0.1281 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0209 -1.0235 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 1 0 0 0 0
2 49 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 22 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 6 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 15 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 9 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 13 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
12 20 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 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
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-16,20H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
4.3 InChlKey
VMYTXBKVYDESSJ-USOAJAOKSA-N
4.4 Canonical SMILES
CC12CCC(C=C1CCC3C2CCC4(C3CCC4=O)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=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
