3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-4.1983 2.6235 0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 3.1034 -1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0728 -0.1187 -0.6508 O 0 5 0 0 0 0 0 0 0 0 0 0
5.5038 1.4370 0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 -2.8890 -0.7248 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 -2.5071 -0.6037 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2104 0.4810 0.0335 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.3905 -1.8527 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 -3.0593 0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3572 -0.5301 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 -0.2339 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 -1.2436 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3756 0.4133 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 0.9806 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 -3.3214 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2982 1.6042 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 1.8787 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -0.7865 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5341 0.2735 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 3.5683 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -1.4260 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 0.6999 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 0.0633 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5239 -0.9997 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 1.8415 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 -1.9279 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -1.8755 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1260 -3.9460 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 0.2170 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 -3.7684 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 1.2134 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 -2.4786 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 -4.2142 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5642 -3.4906 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7749 0.7601 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 4.5026 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 3.7700 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 -2.2504 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -1.5203 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 2.7076 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 2.2044 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8372 1.5393 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 12 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 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
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 22 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
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
4.2 InChl
InChI=1S/C18H17N3O4/c1-10-5-12(3-4-15(10)21(22)23)18-14-8-17-16(24-9-25-17)7-13(14)6-11(2)19-20-18/h3-5,7-8,11,19H,6,9H2,1-2H3
4.3 InChlKey
SXFGVEYSGPJCQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C=C2C(=NN1)C4=CC(=C(C=C4)[N+](=O)[O-])C)OCO3
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
