3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
2.2543 -2.3478 -0.0043 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.1519 4.0893 0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 2.8502 -0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 -0.9988 0.1357 N 0 3 2 0 0 0 0 0 0 0 0 0
-2.5301 0.1037 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 -0.4390 -0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2557 -0.5956 0.3129 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3562 1.0176 -0.9690 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3348 -0.3131 -0.4841 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8618 -0.6310 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 -0.7507 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 1.1023 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 0.5958 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 2.1201 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1959 -1.7630 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8031 1.8477 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 -0.3988 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 -1.2744 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9460 -3.1124 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 0.2218 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7429 2.9641 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 -2.1169 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 -3.9695 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3484 -3.4771 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 5.2755 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 -1.0369 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 1.1840 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 -0.8504 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 0.3964 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 -1.3128 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1204 -1.7289 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 0.0018 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 1.4722 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 1.7953 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 3.0699 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 2.2283 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8342 -1.4485 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 0.1023 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 0.6881 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 -3.5183 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6496 1.2960 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9454 -0.2502 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7032 0.0881 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 -1.7384 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -5.0333 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1776 -4.1641 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 6.1024 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 5.5053 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 5.1547 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 21 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
M CHG 2 1 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,12S,14R,18R)-14-ethyl-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C20H24N2O3/c1-3-13-10-12-11-14(19(23)25-2)17-20(8-9-22(13,24)18(12)20)15-6-4-5-7-16(15)21-17/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18-,20-,22?/m1/s1
4.3 InChlKey
AXSYFWYZSRVBFV-WOXFOZKBSA-N
4.4 Canonical SMILES
CC[C@@H]1C[C@@H]2CC(=C3[C@]4([C@@H]2[N+]1(CC4)[O-])C5=CC=CC=C5N3)C(=O)OC
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
