3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.7006 -3.2951 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 -1.4404 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 2.1215 0.7015 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5454 -0.5333 0.1625 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4419 0.2076 -0.8821 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2654 1.7286 -0.6678 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9214 -0.2686 -1.0184 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8841 -0.0663 1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 -2.0620 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 -0.1379 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 2.1001 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 1.4593 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -1.7915 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 1.1185 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -2.4456 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9373 0.2179 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9923 -0.9782 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 3.5661 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 1.4780 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3219 -0.6043 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6198 0.6207 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6633 -0.9953 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 -0.0243 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 2.2454 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2834 0.1392 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 -0.4855 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -0.4591 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 -2.5869 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 -2.4583 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 3.1053 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 2.1401 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 1.8382 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 1.6894 2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5508 -2.1146 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0207 -2.1534 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -0.1227 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 -0.1614 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0203 1.3080 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 -1.9358 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 4.0497 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 4.0261 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 3.7998 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 2.4372 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6274 0.9734 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8648 -0.8699 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 -0.0915 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3338 -1.7820 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S,10R,11R)-4-methoxy-11,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
4.2 InChl
InChI=1S/C19H25NO2/c1-12-8-14(21)11-19-6-7-20(2)17(18(12)19)9-13-4-5-15(22-3)10-16(13)19/h4-5,10,12,17-18H,6-9,11H2,1-3H3/t12-,17+,18+,19+/m1/s1
4.3 InChlKey
FVZCKWRBLLZDHV-JNPHEJMOSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=O)C[C@]23[C@@H]1[C@H](CC4=C2C=C(C=C4)OC)N(CC3)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
