3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-4.6113 1.3710 -0.2962 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 -1.7769 0.4435 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 1.9358 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 0.3777 0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 0.9210 0.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9758 -0.1810 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 -1.2691 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 1.9936 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 -2.3315 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 0.9411 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8023 0.2794 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 1.0283 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 -1.0629 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 0.4070 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0670 -1.6842 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -0.9493 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 1.3955 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 -0.6445 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9760 0.2667 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8686 -1.7546 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 -0.8199 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 2.8001 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 1.5789 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0943 2.4354 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4266 -0.3692 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9252 -1.8938 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 -2.8224 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 -3.0973 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 2.0863 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 -1.6768 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 -2.7438 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dichloro-N-pentan-2-ylbenzamide
4.2 InChl
InChI=1S/C12H15Cl2NO/c1-3-4-8(2)15-12(16)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H,15,16)
4.3 InChlKey
ARDYECYBETXQFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(C)NC(=O)C1=CC(=C(C=C1)Cl)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
