3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-6.3438 -1.4229 0.7948 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 2.3962 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1353 1.2184 0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -1.5372 0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 0.1646 -0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 0.6345 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3426 1.4169 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7473 0.1824 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 -0.7532 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 1.3699 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 -0.1364 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 -1.0771 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -1.4958 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 1.2850 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 -1.4709 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 0.5634 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 -0.8156 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4100 -0.1716 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1894 1.6895 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9013 -2.0400 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 2.4710 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 1.0571 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 1.1798 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 -0.5094 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4837 -1.1011 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 0.6096 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5823 -1.8295 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3783 -2.5378 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 2.3617 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -2.5506 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8964 0.7908 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 -0.3861 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1528 2.1841 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 0.8550 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3905 2.4146 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3912 -1.2184 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4377 -2.7274 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6567 -2.5863 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
11 18 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
4.2 InChl
InChI=1S/C15H18ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
4.3 InChlKey
ODEZTTCXWTUAJT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C=CN(C(=O)CC2=C1)CCCCl)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
