3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
1.9848 2.8995 -0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7617 -1.0127 -2.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3897 -1.2975 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4323 0.7487 0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 -0.0986 0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0785 1.0095 -0.2467 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9032 -0.4533 0.3035 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2374 0.9413 0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2786 -0.5864 1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2716 0.2859 -0.7266 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4340 -1.4535 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 -1.6254 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9269 2.2789 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2293 0.5870 0.6446 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3306 1.8260 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 2.0129 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 -1.9331 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5777 1.9644 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 -0.0604 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6024 -0.3825 -0.4126 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7559 0.4352 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0680 -0.5455 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -2.0660 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -0.9191 -1.0435 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6979 0.1417 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 -1.9058 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0582 -0.5304 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6257 -0.2608 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 0.8757 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 -0.5039 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0332 1.1156 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0086 0.0502 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 -1.5462 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -2.3068 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 -1.7572 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 -2.5626 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 3.0722 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 2.6789 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 0.5659 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 2.1632 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 2.2743 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 -2.7870 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -2.0249 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 2.7503 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 2.2034 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 -0.1099 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0119 0.8512 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 -0.9068 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 -0.1301 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 0.5902 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 1.2252 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -0.5617 3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 0.3500 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -1.4139 2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0077 -3.0194 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6336 -2.1107 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3378 -0.9856 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8231 1.2235 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3862 -0.0184 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 -2.2227 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9723 -2.3013 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 -2.4244 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7701 -0.1066 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0257 -1.6033 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1837 -1.8780 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -1.1312 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 24 1 0 0 0 0
2 65 1 0 0 0 0
3 28 1 0 0 0 0
3 66 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
17 23 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
4.3 InChlKey
DXOCDBGWDZAYRQ-AURDAFMXSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)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
7. 相关靶点
8. 相关疾病
