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
1.3367 -2.3370 -1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4008 -0.4288 1.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5128 -1.7301 1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 -0.2599 -0.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2406 0.8934 0.2551 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8456 -0.4314 -0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6770 0.8524 -0.4553 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7610 1.1647 -0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4759 -0.1571 -0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0778 0.3013 -0.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4052 -1.5859 -0.3389 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3586 2.1733 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 1.9028 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -1.3938 0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6513 -1.4947 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 -1.0813 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 1.7330 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -0.0451 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 1.4061 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 2.2096 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 1.1785 -0.4527 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9637 1.8432 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 0.5068 0.7258 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6764 -2.6891 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5932 0.3905 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 2.3192 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 -3.8383 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9488 -0.3056 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2450 -1.0966 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 0.0003 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.5270 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 -0.7075 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 -0.2874 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 0.1066 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 -2.1724 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4423 2.7105 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 2.8596 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 2.8546 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 1.5696 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 -1.1728 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 -2.5002 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 -1.5009 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 -1.0527 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 -1.8304 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 1.0982 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 2.7248 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 -1.0056 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 0.6228 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1512 0.7418 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1495 2.3812 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 1.5594 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 1.9230 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9183 2.3191 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 3.2061 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1511 1.6226 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2448 2.6008 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3413 2.1879 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6822 0.6358 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 -2.9438 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 -2.5731 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -1.8561 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4036 1.0853 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5756 -0.3395 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 1.9862 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3969 2.7814 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 3.1201 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 -3.5816 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6988 -4.7074 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -4.1569 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 -0.0498 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1606 -0.9828 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0680 0.4297 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1609 -1.8689 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0844 -0.4377 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3423 -2.2262 1.8160 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 23 1 0 0 0 0
2 70 1 0 0 0 0
3 29 1 0 0 0 0
3 75 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 8 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 15 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 24 1 0 0 0 0
14 40 1 0 0 0 0
15 16 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 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 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 26 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 27 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 28 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 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S,6S,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
4.2 InChl
InChI=1S/C26H46O3/c1-5-18-22-15-17(28)10-12-26(22,4)21-11-13-25(3)19(16(2)7-6-14-27)8-9-20(25)23(21)24(18)29/h16-24,27-29H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22+,23+,24+,25-,26-/m1/s1
4.3 InChlKey
DQBAHTQWQZRMFH-CRPAWOMZSA-N
4.4 Canonical SMILES
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCCO)C)C)O
4.5 lsomeric SMILES
CC[C@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@H]1O)CC[C@@H]4[C@H](C)CCCO)C)C)O
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
