3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.9074 -0.2368 1.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 2.1070 -1.5017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 -2.6318 1.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9789 0.1534 -0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7884 2.2389 0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2171 0.1367 1.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 0.1570 -0.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8328 -1.0549 -0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5595 -0.9254 -0.6379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2659 0.3470 -0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0392 -0.3431 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0757 1.3989 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 -2.2656 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 1.6195 -0.1678 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1355 -1.8266 0.0036 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7521 0.4969 -0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3910 -2.1942 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 0.3812 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 -2.0610 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 -0.8306 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2753 0.4406 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8659 0.8001 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4389 1.6499 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5761 -0.9399 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5996 1.5939 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 1.5476 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1958 0.2409 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -1.1208 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 -0.8198 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 0.1647 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9987 1.3074 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6772 2.2905 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 -2.4816 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 -3.1623 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 2.4184 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 -1.9734 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -3.0559 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 -2.4155 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 0.4534 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6301 -0.4265 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 1.3107 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 -2.0056 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -2.9689 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 0.6579 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 0.1539 -2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6043 1.8368 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0168 2.6445 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 0.6673 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 2.9225 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1143 -2.5142 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0507 -1.8983 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 2.3262 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7725 1.2269 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 2.4165 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9418 2.9753 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 48 1 0 0 0 0
2 14 1 0 0 0 0
2 49 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 21 2 0 0 0 0
5 25 1 0 0 0 0
5 55 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 21 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 15 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
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 26 2 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1
4.3 InChlKey
SEKYBDYVXDAYPY-ILNISADRSA-N
4.4 Canonical SMILES
CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O
4.5 lsomeric SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[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
