3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
2.1789 2.3677 -1.2637 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4839 -0.6072 -1.8869 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2806 0.2516 -2.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 -0.1906 0.9756 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2353 0.9982 0.3828 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7487 0.8988 0.6247 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2690 -0.4200 -0.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8266 -0.5930 0.1339 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9889 0.2604 0.6166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0808 -1.4637 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 -1.6597 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 2.2206 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 0.6880 -0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5066 2.1357 0.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9879 1.7735 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 1.9742 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 -1.8004 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -0.3606 2.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 -0.4870 1.2951 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1921 -0.8343 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 0.6127 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8555 -1.9359 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5224 -0.6345 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 0.0245 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0203 -1.9878 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8516 -0.1631 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1931 0.4234 -1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4456 -0.1931 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7228 0.4187 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5089 -1.7172 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0856 0.9931 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 0.8522 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 -0.3321 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 0.1589 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -1.4171 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 -2.3702 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 -1.9319 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 -2.5239 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 3.0921 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 2.4995 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 0.7498 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1962 3.0269 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 1.9907 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 2.3234 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3075 1.9855 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 2.8342 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 -1.6974 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9221 -2.7404 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7746 0.4977 3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9125 -1.2471 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 -0.4818 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0777 -0.3501 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -0.0549 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7973 -1.7915 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2728 -0.8704 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 0.6134 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4682 1.4811 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1326 -2.6983 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2511 -2.2553 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 1.0865 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2740 -0.4934 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 1.5811 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9760 -2.4862 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -2.1948 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -2.4802 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7983 -1.2226 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 0.3163 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1892 1.5043 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4254 0.0478 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1446 -0.6891 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7045 1.5105 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6056 0.0598 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8503 0.1587 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5130 -2.0335 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4227 -2.1047 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6670 -2.2016 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 62 1 0 0 0 0
2 23 2 0 0 0 0
3 27 1 0 0 0 0
3 70 1 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 12 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1
4.3 InChlKey
FGKQZAUZOBFLBY-GGBHDQTRSA-N
4.4 Canonical SMILES
CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(=O)C4)C)O)C)O
4.5 lsomeric SMILES
C[C@H](CC[C@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)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
7. 相关靶点
8. 相关疾病
