3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-5.1336 -0.0161 0.5666 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 -1.9366 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 0.0845 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9935 -0.1124 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 1.3300 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 -0.8403 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 2.4693 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 -0.8882 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 -0.6721 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 -1.0339 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 3.7690 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -0.0064 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3106 -1.1396 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9030 0.1971 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6658 -0.9362 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -0.2680 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 0.8578 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 -0.7012 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 1.6023 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3273 1.1583 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5434 -0.2826 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 -1.8204 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 2.6439 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 2.2036 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6798 -0.0697 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6284 -1.5596 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 -1.6247 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 4.0952 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 4.5606 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 3.6464 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 0.3517 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -1.6608 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 0.7182 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 -1.3038 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 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
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N,N-dipropylbenzamide
4.2 InChl
InChI=1S/C13H18ClNO/c1-3-9-15(10-4-2)13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3
4.3 InChlKey
XKGIVKGUUFHCHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C(=O)C1=CC=C(C=C1)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
