3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
5.1132 -1.0758 0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4056 0.0544 1.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 0.7219 0.3739 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7355 -0.5476 0.0356 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5889 0.7831 -0.3622 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2707 -0.4602 0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9240 -1.7624 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0058 -0.2661 0.8611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5219 -1.7855 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 1.8478 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 -0.4501 -0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1566 2.0922 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 1.2324 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 -0.7079 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5267 2.1260 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 0.9137 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6260 -0.6727 -2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -1.5830 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 1.0680 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 -1.4348 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3102 -0.0931 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 0.7107 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 0.7552 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4378 -0.3717 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 -1.7430 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 -2.6945 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 -0.4206 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6144 -2.0231 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0258 -2.6185 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 2.7336 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9993 2.1563 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 2.9491 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 2.2149 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0574 1.3936 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 1.7003 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -0.7578 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 0.1148 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 -1.6325 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 2.1609 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 3.0553 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 -0.5560 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 0.0332 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -1.6809 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -2.6002 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 -2.0025 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 2.0496 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -2.2902 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 45 1 0 0 0 0
2 21 2 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 14 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 15 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
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 21 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
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C19H26O2/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/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
4.3 InChlKey
RSIHSRDYCUFFLA-DYKIIFRCSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C
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
