3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
2.8876 0.1247 1.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2892 -2.6829 0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9564 -0.2999 -2.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1305 0.3261 -0.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3158 -0.2850 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8647 -2.0607 0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 0.1614 -0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8757 1.3338 -0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1004 1.1001 0.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8186 -0.2801 0.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0750 0.4813 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1143 -0.3978 -0.0518 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2326 -1.2328 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 -1.3757 0.7879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8092 2.5419 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 1.9999 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1256 2.2368 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 0.2494 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9604 0.8809 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2202 2.1904 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 -1.6100 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7969 -0.6127 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 -0.1919 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3962 -1.6302 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2961 0.9023 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0990 -0.3387 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 -1.5309 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2813 1.5671 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 1.1227 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 -0.3823 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -1.5310 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 -2.0037 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -1.3230 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 3.1543 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 3.2022 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8651 2.3340 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 2.4316 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 3.2184 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5813 2.1603 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 1.1947 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3715 0.1670 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 -0.5659 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 2.3278 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8964 3.0386 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 -1.5997 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -2.5615 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5135 -1.6480 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0047 0.0446 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 0.5449 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9453 -2.4380 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4393 -1.8277 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4446 -3.3207 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 1.8326 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 -1.4094 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8633 -2.2543 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 -0.4452 -3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0149 -2.8973 0.5550 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 14 1 0 0 0 0
2 52 1 0 0 0 0
3 22 1 0 0 0 0
3 56 1 0 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 27 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 15 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 12 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O6/c1-19-9-16(25)18-14(15(19)5-7-21(19,27)17(26)10-22)3-2-12-8-13(24)4-6-20(12,18)11-23/h8,14-16,18,22-23,25,27H,2-7,9-11H2,1H3/t14-,15-,16+,18-,19+,20-,21+/m1/s1
4.3 InChlKey
VTKZCTNCIDPUEE-REGBTXAMSA-N
4.4 Canonical SMILES
C[C@]12C[C@@H]([C@H]3[C@@H]([C@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)CC[C@]34CO)O
4.5 lsomeric SMILES
-
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
