3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
1.6033 -5.0988 -0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 3.6837 0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7969 -0.2816 0.1821 O 0 5 0 0 0 0 0 0 0 0 0 0
3.8290 -1.1726 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -3.2366 -0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 0.1099 -0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 2.2172 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 1.4286 -0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5506 -0.1856 0.2909 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1833 -1.9986 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 -2.9521 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2837 -4.1282 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -1.1283 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 -4.2588 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 -5.4071 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5503 0.2723 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 1.2873 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 1.6027 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 -0.5933 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 2.1172 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 -0.0646 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0724 1.2663 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 2.5912 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 2.4508 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 1.2113 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7357 3.5649 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9378 1.0795 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 3.4329 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7207 2.1903 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5323 -1.4445 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 -2.2351 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 -1.6610 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 -0.8341 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -2.3727 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3941 -2.3983 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 -3.6299 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2204 -4.3911 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 -4.7958 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -4.0520 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -6.0453 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 -5.9831 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -1.6277 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 0.6063 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 3.1498 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7770 -0.7026 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0731 1.6484 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 0.3526 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 4.5381 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 4.2978 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 2.1254 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 23 2 0 0 0 0
3 9 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
8 43 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
M CHG 2 3 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide
4.2 InChl
InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
4.3 InChlKey
QTCFYQHZJIIHBS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCN2C3=CC=CC=C3N=C2NC(=O)C4=CC(=CC=C4)[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
