3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-6.9060 1.1616 0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 -1.7152 -0.1221 O 0 5 0 0 0 0 0 0 0 0 0 0
3.9253 -2.0088 -0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 -0.2991 -0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 0.6748 -0.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -0.4501 1.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 2.1405 0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 2.3878 0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9301 -1.2451 -0.0659 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.8706 -0.7863 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 1.1688 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -0.7758 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9241 -0.2660 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 1.6424 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 -0.7201 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 0.0533 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 0.0403 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 -1.4288 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 -0.6424 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 -1.4012 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 0.3436 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5449 0.8136 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7439 0.1464 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 1.1658 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8943 -1.8820 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1117 -0.4475 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7314 1.5960 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5780 1.5480 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 -0.2354 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6934 -1.8315 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7696 -0.6600 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9210 -0.5776 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6692 2.7363 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 1.3132 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 0.5965 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6615 -2.0215 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 -1.9564 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 1.2708 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 2.9304 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7914 1.0765 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
3 9 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
5 38 1 0 0 0 0
6 19 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 39 1 0 0 0 0
8 24 2 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 40 1 0 0 0 0
M CHG 2 2 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-(4-nitro-1H-pyrazol-5-yl)-3H-benzimidazol-5-yl]methyl]morpholine
4.2 InChl
InChI=1S/C15H16N6O3/c22-21(23)13-8-16-19-14(13)15-17-11-2-1-10(7-12(11)18-15)9-20-3-5-24-6-4-20/h1-2,7-8H,3-6,9H2,(H,16,19)(H,17,18)
4.3 InChlKey
OQQIOPRGBAMXDX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CC3=C(C=C2)N=C(N3)C4=C(C=NN4)[N+](=O)[O-]
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
