3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-6.0715 -2.0943 1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7281 -2.0759 -1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5982 -1.4497 0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8328 1.2851 0.3468 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8028 0.1873 0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 0.2095 -1.1102 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6580 1.3573 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6803 1.0168 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8218 -0.4876 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4472 -0.9347 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5191 0.2101 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 0.2792 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0087 0.2555 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 -0.9633 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0116 1.4061 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -1.1422 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 -0.5001 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 -0.9405 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 1.4288 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 -1.0484 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 0.8772 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 1.4273 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0192 1.7420 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2295 -1.2713 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 1.4641 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 -0.6796 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6082 0.6893 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1981 -2.0188 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3438 1.7709 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 1.4939 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1128 2.2588 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6265 1.5485 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2858 1.2719 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5470 -0.7652 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0952 -0.9466 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 -0.5684 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 1.1743 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 -1.9238 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 2.3419 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 -2.2056 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.6962 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 -1.8648 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 2.3668 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1680 2.2512 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 2.7827 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1466 -2.3406 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5734 2.5339 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0697 -2.5996 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5295 -1.2332 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4947 -2.6879 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 2.2115 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4557 0.9522 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6851 2.5431 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 20 2 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
11 14 2 0 0 0 0
11 15 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 18 2 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 24 2 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dimethoxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1H-3-benzazepin-2-one
4.2 InChl
InChI=1S/C23H24N2O4/c1-28-20-12-17-9-11-24(23(27)14-18(17)13-21(20)29-2)15-16-5-7-19(8-6-16)25-10-3-4-22(25)26/h5-9,11-13H,3-4,10,14-15H2,1-2H3
4.3 InChlKey
UBUMEBUUUDPZOE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C=CN(C(=O)CC2=C1)CC3=CC=C(C=C3)N4CCCC4=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
