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
1.9020 0.6134 2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 -1.4238 -2.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8886 3.0575 -1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4856 3.4616 -1.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 2.2412 0.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1064 -1.3199 0.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0723 -1.6995 -0.2634 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3791 -1.4532 0.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5530 0.0655 0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0193 0.3917 0.9955 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4263 -1.8237 0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9738 0.1942 1.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4560 0.5728 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 -3.1159 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 -0.0617 -0.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4053 -1.9309 -0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0036 -3.1245 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 -1.5429 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2451 1.9075 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 -2.1014 2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0959 -0.8542 -0.8110 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3581 -0.3347 2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0091 0.8388 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 2.7949 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1203 2.2978 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 0.1986 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 -1.6377 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 1.4076 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2077 2.3807 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 -1.0681 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 -2.0420 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 0.6125 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 -2.0831 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 0.7612 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 0.2173 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 1.6663 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -3.8649 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 -3.3552 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 0.0304 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -3.0236 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 -3.3477 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -3.9822 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -2.1696 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5117 -1.7803 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5520 2.2730 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 2.0377 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0190 -1.8865 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7282 -1.8437 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 -3.1861 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3367 -0.3291 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 0.0359 3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4048 -0.1639 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 -1.4169 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8497 0.5805 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 0.7352 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 2.8049 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 3.8244 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7711 1.5664 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 -0.2833 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5512 0.5626 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 -1.7782 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 -2.0286 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7004 -0.9975 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5143 -2.4490 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 1.9380 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 1.1030 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0729 4.0992 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 58 1 0 0 0 0
2 16 1 0 0 0 0
2 61 1 0 0 0 0
3 25 2 0 0 0 0
4 29 1 0 0 0 0
4 67 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(5R,7R,8R,9S,10S,12R,13R,14S,17S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16+,17+,18+,19-,20-,22+,23+,24-/m1/s1
4.3 InChlKey
OEKUSRBIIZNLHZ-ZHDFXGGTSA-N
4.4 Canonical SMILES
C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C
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
