3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
0.0036 0.1901 -1.8234 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 3.6387 -1.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8261 1.7904 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8468 -0.2749 -0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 -1.4200 -0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3517 -0.4552 1.0326 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8695 -0.6238 1.1783 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5449 -0.3603 -0.2067 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1151 -0.4712 -0.1267 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7579 -1.0292 0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3608 -1.1211 -1.3850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9010 -1.2193 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 0.4831 0.9949 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5293 -0.6401 2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4314 0.3088 2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 -0.9025 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 0.2414 2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8079 -0.0901 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -2.9199 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 -1.9601 -0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5504 1.9735 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -1.9252 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6746 1.3815 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 2.2723 -0.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2086 -1.4623 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5093 -2.0819 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 -0.0304 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8587 0.4406 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0767 2.3899 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8730 3.8773 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 0.5820 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 -1.6490 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 0.6800 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 -0.0232 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0304 -1.8189 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2901 -0.8856 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 -2.2683 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 0.2721 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 0.2463 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1987 -1.4907 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 0.0378 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 1.3409 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -0.0785 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 -1.8138 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3052 0.9726 3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 -0.7406 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 -0.7087 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8807 -0.3187 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -3.1809 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 -3.5679 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 -3.2140 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 -2.9651 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 2.5919 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5081 2.3109 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6410 -1.9794 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 -2.3286 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 -2.6036 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 1.6388 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 1.5791 -2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3052 2.1295 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 0.3287 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 -1.5388 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 -2.1377 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 -2.4700 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 -1.1217 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -2.8097 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 3.8128 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 0.0570 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7709 0.6647 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4465 1.9422 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8038 2.2177 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8115 4.3684 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1346 4.0653 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4860 4.3364 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 61 1 0 0 0 0
2 24 1 0 0 0 0
2 67 1 0 0 0 0
3 28 1 0 0 0 0
3 29 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 7 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 21 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 17 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 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
4.3 InChlKey
ZFVNCIMEWULGEX-VAYUFCLWSA-N
4.4 Canonical SMILES
CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)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
