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
-3.2100 0.0991 -1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3889 0.3737 0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 -2.2278 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4236 -0.5196 -1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9316 -0.0146 0.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9987 1.1262 -0.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4062 1.0436 0.3368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0548 -0.3173 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2439 0.4187 -0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3095 -1.3397 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 -0.4816 0.4826 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1247 -1.5182 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 2.3847 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 1.9540 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 2.2061 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -0.0523 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3400 0.7741 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 2.1044 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -1.7276 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 -0.6792 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4703 -0.2653 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6765 -1.7917 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 0.7489 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 -0.5257 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5070 -1.7729 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8704 1.0494 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 1.1103 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 -0.2960 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -1.3879 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 -2.1999 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 -1.6926 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 -2.4339 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 3.2106 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 2.7281 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 2.2877 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 2.4530 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 3.1629 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3465 2.2180 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7358 -0.9154 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1932 -0.1305 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 0.8406 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6458 2.2370 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 2.9374 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 -1.7212 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 -2.6526 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 -1.6442 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -0.6557 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 0.0997 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9776 0.5163 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0572 -2.6344 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 -1.9375 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 1.6593 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 -2.2306 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 -2.1114 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1689 -1.8829 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 49 1 0 0 0 0
2 21 2 0 0 0 0
3 25 1 0 0 0 0
3 55 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 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 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
4.3 InChlKey
WHBHBVVOGNECLV-OBQKJFGGSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 牛肾 |
Ox Kidney |
Bos taurus domesticus, Bubalus bubalis |
7. 相关靶点
8. 相关疾病
