3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
5.9656 -2.3497 -0.2166 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5494 -1.4810 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 2.6980 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 -0.1596 -0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2175 0.9395 0.6119 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1976 0.5859 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 0.5921 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -1.4782 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7287 1.9014 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2564 -0.2106 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -2.2321 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9889 1.7463 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4409 1.5008 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 0.5412 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6348 0.8748 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 -0.6522 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6933 -0.0253 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 -1.5523 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 -1.2389 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6818 0.7970 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 -0.0249 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 0.7990 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 1.5447 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 -2.0662 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8774 -1.3656 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5586 2.6052 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 2.3798 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8167 -0.3564 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 0.3205 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 -3.1890 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8824 -2.4468 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6190 1.2656 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 2.7356 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 -0.0655 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6736 1.8130 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -0.9194 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5367 0.2316 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 -2.4909 1.2934 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 13 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 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 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N-(3-morpholin-4-ylpropyl)benzamide
4.2 InChl
InChI=1S/C14H19ClN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)
4.3 InChlKey
YYFGRAGNYHYWEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCCNC(=O)C2=CC=C(C=C2)Cl
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
