3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
3.2412 -1.6363 1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 0.1035 -0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2956 -1.4365 0.2632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1819 -0.2900 0.8677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0749 -0.9627 -0.2946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6989 0.0911 0.6516 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2578 0.3083 0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6210 -0.6336 0.3527 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6770 -0.2164 -0.9542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6789 1.0819 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8176 1.3569 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 -2.1057 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 -2.1424 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 -1.2325 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 -1.7068 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6934 1.7968 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 -0.2923 2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1551 0.0475 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 -0.4832 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 0.5304 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 2.0390 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5325 1.5147 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8245 1.2161 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 2.3321 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1650 0.7199 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 -2.1910 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 -0.4851 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5864 -0.2994 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0879 0.3459 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 1.1588 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 1.9000 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 1.9293 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 2.0093 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 -2.2312 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4412 -3.1084 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 -2.6652 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5569 -2.8868 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -1.8409 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 -0.4558 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 -1.9119 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -2.3411 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1279 2.4203 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 2.1719 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 0.4105 2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 0.0011 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 -1.2822 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8102 -0.5716 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 -0.2493 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7666 -0.0445 2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0735 -0.4829 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 -1.5301 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 0.9311 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 1.3138 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 3.1149 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8098 1.5726 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 1.6423 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 2.1126 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 -2.4014 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2712 -0.6469 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9993 1.6134 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 3.0607 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 1.9500 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4689 2.8965 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5761 -0.0689 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8964 1.5348 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 0.3172 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 58 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
2 59 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 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
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 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 25 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(propan-2-ylamino)methyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C23H41NO/c1-16(2)24-15-23(25)14-11-20-18-9-8-17-7-5-6-12-21(17,3)19(18)10-13-22(20,23)4/h16-20,24-25H,5-15H2,1-4H3/t17-,18+,19-,20-,21+,22+,23-/m1/s1
4.3 InChlKey
HRROJQJBNRGRQT-JKCUGDFGSA-N
4.4 Canonical SMILES
CC(C)NC[C@@]1(CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CCCC4)C)C)O
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
