3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-3.5853 0.5329 2.1544 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -0.6439 -0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 1.8478 -0.2181 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -1.0854 0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 -1.5223 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9911 -1.0338 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 -0.5024 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 0.7477 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 -0.2397 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 0.8791 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 -1.6214 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 -1.4900 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 0.3844 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 -0.1031 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 1.2604 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 2.5897 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 -1.5838 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5117 -2.5261 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6018 -1.7262 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 -1.0517 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 1.8671 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 -2.6001 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3539 -2.3760 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5941 1.1067 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2039 0.6751 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 1.6445 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 1.9557 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 1.1529 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 1.9647 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 2.9832 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5346 3.4298 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethanone
4.2 InChl
InChI=1S/C12H15ClO3/c1-9(14)10-4-5-11(12(8-10)15-2)16-7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
4.3 InChlKey
RBBVSSYQKVBALO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)OCCCCl)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
