3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-3.0949 1.9672 -0.1369 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 -0.5537 -0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 2.4326 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 -2.6545 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 -0.3367 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 -1.0446 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 -0.1047 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.4287 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9416 -1.2253 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -0.6362 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5144 1.2735 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 0.2103 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 1.5885 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4108 2.1200 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 -1.6851 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 2.9396 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -1.8622 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0916 -3.0195 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 -3.0257 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -2.3344 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 -1.9091 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 -0.2740 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1335 -1.6211 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0802 -1.6966 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 3.1957 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3728 -1.1803 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 0.3376 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 3.5607 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8224 2.1233 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 3.5585 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6735 -1.2906 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6015 -1.5147 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4633 -2.9191 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-chloro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide
4.2 InChl
InChI=1S/C12H16ClNO3/c1-7(15)14-10-5-8(12(2,3)16)9(13)6-11(10)17-4/h5-6,16H,1-4H3,(H,14,15)
4.3 InChlKey
IFQAGPFWQSWYEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=C(C=C(C(=C1)C(C)(C)O)Cl)OC
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
