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
-7.4207 -2.8489 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4505 -2.9837 -0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9084 -2.3999 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0943 -0.3337 -0.7586 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7220 -0.7148 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1798 -2.0354 1.5576 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 1.0377 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0860 2.0667 -0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3839 1.6931 -0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5842 0.1504 -0.0647 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1001 -0.2354 -0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4197 1.7699 -0.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8778 -0.3081 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3975 -0.5503 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6373 3.4081 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 0.5365 0.9278 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0836 2.3569 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 3.2530 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 2.0471 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 0.0346 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 0.8326 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7447 1.2491 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2527 -1.7579 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4081 0.2976 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0541 0.6439 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9170 0.1604 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9128 -0.2424 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8999 2.1024 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1883 -0.8703 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2735 -2.3486 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6222 -1.7661 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6501 -4.2446 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 2.1049 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9069 2.0706 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -0.1854 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 1.7104 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 -0.3979 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 -1.1473 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 -1.6312 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 -0.1863 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 4.2397 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 3.6128 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 0.1381 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 3.4448 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 2.0131 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 3.9117 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6435 3.5448 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 2.5731 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 2.4726 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 0.6856 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 -0.9054 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4651 1.7462 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 0.0614 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 0.5216 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 1.3458 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2999 -2.0760 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -2.3691 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 -2.0182 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9461 1.1087 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 -0.6314 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 0.3997 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0027 1.7357 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1092 -0.8317 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 -0.3810 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7823 3.1600 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9791 2.0228 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8564 1.7921 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2144 -0.7431 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0724 -0.3995 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5733 -0.2090 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7353 -4.4512 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 -4.5146 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8436 -4.8352 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9282 -1.5010 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8586 -2.7797 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 32 1 0 0 0 0
2 30 2 0 0 0 0
3 31 2 0 0 0 0
4 5 1 0 0 0 0
4 26 2 0 0 0 0
5 31 1 0 0 0 0
5 70 1 0 0 0 0
6 31 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S)-4-[(3Z,5R,8S,9R,10S,13R,14S,17R)-3-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C26H43N3O3/c1-16(5-10-23(30)32-4)20-8-9-21-19-7-6-17-15-18(28-29-24(27)31)11-13-25(17,2)22(19)12-14-26(20,21)3/h16-17,19-22H,5-15H2,1-4H3,(H3,27,29,31)/b28-18-/t16-,17+,19+,20+,21-,22+,25-,26+/m0/s1
4.3 InChlKey
ZREFGLLKWFJLDH-OJEYQSKMSA-N
4.4 Canonical SMILES
C[C@@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@H]4[C@@]3(CC/C(=N/NC(=O)N)/C4)C)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
