3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-7.5478 -0.6569 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3964 -1.4478 -0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 0.5794 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1784 -0.0404 0.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2557 1.1413 0.4028 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1432 1.0219 -0.2123 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8021 -0.2985 0.3043 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2687 -0.4747 -0.2394 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4711 0.4230 0.7480 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5520 -1.3217 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 0.7989 0.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8841 -1.5303 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 2.3704 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 2.2447 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 1.9370 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 2.0893 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 -1.7034 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 -0.2077 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 -0.3131 0.3846 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5634 0.7058 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 -0.6870 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4503 -1.8082 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2056 -0.5265 0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9487 0.2943 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -1.8115 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2719 -0.4318 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6957 -0.3465 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 1.1434 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 0.9850 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8890 -0.1932 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 0.3240 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 -1.2756 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 -2.2260 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0333 0.8704 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 -1.7966 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 -2.3996 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7961 3.2412 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 2.6449 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 3.1457 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 2.4104 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 2.1614 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 2.4927 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0295 2.9552 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 2.1093 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 -1.6483 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4751 -2.6347 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 -1.0912 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 -0.3336 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 0.6534 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -0.1946 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 1.5996 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7111 0.6999 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 -1.6343 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 -0.7246 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 0.1065 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 -2.0730 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8838 -2.6425 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2414 -0.3989 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0741 1.3490 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7456 0.2700 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -2.0021 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 -2.2994 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 -2.3511 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5285 -0.7539 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0607 0.0572 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2455 -1.4713 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6710 -1.4013 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 64 1 0 0 0 0
2 27 1 0 0 0 0
2 67 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 20 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 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18+,19-,20+,21+,23+,24-/m1/s1
4.3 InChlKey
SMEROWZSTRWXGI-XBESLWPFSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(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]2CC[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
