3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.9491 2.1722 -0.0679 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 2.3248 -0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8364 -2.7404 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 -0.4564 -0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 -0.8812 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7069 -2.0828 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 -0.8874 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 -0.0011 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 -1.0174 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -0.6089 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 1.3822 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 0.1665 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 2.1575 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9898 1.5497 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 -1.8207 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 2.8317 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1167 -2.0882 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1547 -2.9819 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -2.2764 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4358 -0.3049 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 -0.9827 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 -1.6578 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 -0.0421 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2313 -1.4627 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -1.6815 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 3.2365 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1406 0.1687 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 3.3922 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 2.0157 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 3.5086 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6343 -1.5213 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 -1.7933 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 -3.1540 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 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 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 26 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-2-methoxy-5-(1-methylcyclopropyl)phenyl]acetamide
4.2 InChl
InChI=1S/C13H16ClNO2/c1-8(16)15-11-6-9(13(2)4-5-13)10(14)7-12(11)17-3/h6-7H,4-5H2,1-3H3,(H,15,16)
4.3 InChlKey
HYOIAAHYJORNHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=C(C=C(C(=C1)C2(CC2)C)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
