3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
6.6805 1.3142 1.1618 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 -0.9767 -0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 2.6177 0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4468 1.7356 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 -3.0427 -0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -1.5726 0.7475 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -2.1503 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 -2.4017 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 -0.7327 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3179 -0.9953 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -1.9514 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 0.3699 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 -1.4431 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6842 -0.5257 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 1.2872 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4193 0.8394 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7692 -0.4125 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 0.2242 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 0.8975 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 1.5343 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 1.8709 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 -2.3870 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 3.3363 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5937 2.5645 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 -2.3834 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 -2.8448 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 -2.1887 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 -3.4540 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 -0.6953 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 0.7568 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 -2.5144 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 -1.1741 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 -0.0270 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 2.2919 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 2.8959 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2244 -2.5656 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -2.7871 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 -2.9077 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 4.3841 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7428 2.9424 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 3.2819 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6625 2.7400 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1917 2.0941 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 3.5323 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide
4.2 InChl
InChI=1S/C18H20ClNO4/c1-22-15-10-13(11-16(23-2)17(15)24-3)18(21)20-8-7-12-5-4-6-14(19)9-12/h4-6,9-11H,7-8H2,1-3H3,(H,20,21)
4.3 InChlKey
MQMISUZVMKYREP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NCCC2=CC(=CC=C2)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
