3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
5.2800 -1.0982 0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 2.3955 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5475 -0.2454 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 0.5876 0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8607 -0.6034 -0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6706 0.7178 -0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1330 -0.5892 0.1905 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6013 -0.5429 -0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1039 -1.8891 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 -1.8613 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1853 -0.4038 0.7249 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0408 1.7555 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0825 1.9295 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4171 1.1183 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2816 0.7745 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 2.0537 -0.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1057 -0.5501 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 -1.7461 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 -0.6585 -1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -1.6433 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5375 0.8460 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 -0.3473 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 0.4230 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7749 0.8611 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2301 -0.6455 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0680 -2.0164 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 -2.7682 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6863 -1.9585 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 -2.7560 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 -0.7208 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 2.5449 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0138 2.2064 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 2.8430 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1474 1.8507 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 1.4042 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8298 1.4643 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9872 2.8918 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6876 0.3273 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 -1.4337 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -0.5261 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1956 -1.8148 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0507 -2.6916 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 0.0229 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3640 -1.6714 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 -0.4302 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 -2.4704 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 -1.7014 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 1.7900 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 -2.0453 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3095 2.4960 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 49 1 0 0 0 0
2 16 1 0 0 0 0
2 50 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 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
15 21 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 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 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C19H28O3/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/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1
4.3 InChlKey
XSEGWEUVSZRCBC-ZVBLRVHNSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)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
