3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-1.8783 -3.0484 -1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3947 1.4027 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -0.3766 1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1702 -0.9954 -0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3625 -1.0163 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8746 0.4390 0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3557 -0.5609 0.6281 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4342 1.0854 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 0.4836 0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9220 -2.3050 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 1.1927 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 -1.9797 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 -1.6290 -1.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4237 -0.3595 1.6938 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6107 -1.1175 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 -0.3908 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 1.9601 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 -1.3088 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 -0.0295 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6209 -0.1893 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 2.1317 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 -0.5419 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9765 1.2810 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2934 1.0390 2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 0.3649 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6516 0.0849 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 1.0431 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0202 2.5117 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1726 0.8288 -2.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -0.3672 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 -1.6351 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 0.9798 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 0.1512 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 1.6517 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 1.5984 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8561 -2.6420 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5320 -3.1071 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 0.8237 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 2.2559 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 -2.7318 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -2.0096 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 -1.2898 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 -1.0956 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 -1.1905 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 -2.1413 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0695 -0.6044 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 2.3924 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 2.5682 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 -1.8798 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5213 0.6371 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 -0.0947 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -1.0294 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9941 -0.7571 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 -0.5994 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9269 1.8795 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6653 3.1866 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 -0.3895 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 -1.5867 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5858 1.6417 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 1.8149 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 1.3117 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 1.0731 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -3.3674 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 0.2313 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1754 1.4046 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7484 1.1002 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7076 -0.9516 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3754 0.1726 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1036 0.7971 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 2.8700 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4768 3.1426 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5768 2.6687 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1470 1.1708 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 1.3905 -3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 -0.2277 -3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 63 1 0 0 0 0
2 23 1 0 0 0 0
2 66 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 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
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 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 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
4.2 InChl
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1
4.3 InChlKey
OYXZMSRRJOYLLO-KGZHIOMZSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)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
