3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-6.9993 1.0006 0.2453 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 0.8210 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 -1.4546 0.0246 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.0013 -1.8739 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 -0.0942 0.1820 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.4195 0.1837 -0.6795 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 0.6084 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 0.3391 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7916 0.2824 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 0.3671 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5178 0.1082 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -0.0970 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 -0.7424 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 -0.3080 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7189 -1.2647 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 1.0379 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0498 -0.8571 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 1.4456 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3576 0.4979 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5778 1.6738 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 0.2078 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 -0.2337 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 1.4057 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 -0.2470 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 1.3613 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5285 -0.6913 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6968 0.9306 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0813 0.4821 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7546 -0.9557 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 0.4862 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 -1.1565 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 1.0800 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -2.3229 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2370 1.8031 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8368 -1.6064 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5595 2.5041 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
4 13 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
M CHG 2 3 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide
4.2 InChl
InChI=1S/C13H17ClN2O3/c14-12-3-1-11(2-4-12)13(17)15-5-6-16(18)7-9-19-10-8-16/h1-4H,5-10H2,(H,15,17)
4.3 InChlKey
CJTZZADPEGGIMM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCC[N+]1(CCNC(=O)C2=CC=C(C=C2)Cl)[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
