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
5.1418 0.4701 -0.0117 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 -2.1110 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 0.1290 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 -0.1810 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 1.5542 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 -0.9466 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 -0.9642 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 2.2377 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 2.2251 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 -0.9114 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -0.5694 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -0.3905 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -0.4339 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 -0.0680 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 -0.1115 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4680 0.0714 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 0.7343 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1722 1.6796 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4871 -1.0542 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 -1.9559 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0715 -0.4153 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 -0.4436 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4677 -1.0751 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 -1.9727 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 3.2699 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 2.2830 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 1.7202 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 1.6988 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 3.2573 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 2.2671 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9120 -0.4968 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -0.5741 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 0.0721 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 -0.0056 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 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 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-di(propan-2-yl)benzamide
4.2 InChl
InChI=1S/C13H18ClNO/c1-9(2)15(10(3)4)13(16)11-5-7-12(14)8-6-11/h5-10H,1-4H3
4.3 InChlKey
MGPPJDHMGGQMSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(C(C)C)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
