3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-2.7673 -1.3632 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 1.3874 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 -0.8917 -0.9726 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 1.4410 0.4277 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 -0.7027 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 -1.5314 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 0.6903 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 0.0794 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 0.8578 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 -1.3730 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 1.3662 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 -0.6827 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 0.6905 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 -1.8678 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 1.8998 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 -1.8113 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 -2.4760 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 0.7838 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 -0.4370 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 0.2340 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 1.6679 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7338 -1.5981 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 2.4469 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 -2.4487 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 2.4423 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -2.3801 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 -1.0497 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 -2.5853 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 2.4255 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 1.0849 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5594 2.6075 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
4.2 InChl
InChI=1S/C11H16N2O2/c1-14-10-5-8-7-12-3-4-13-9(8)6-11(10)15-2/h5-6,12-13H,3-4,7H2,1-2H3
4.3 InChlKey
HFAOECPKDYQICN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CNCCN2)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
