3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
5.0461 -2.0661 0.2112 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 -1.8481 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 -1.9651 0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 0.1959 0.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 0.6014 -2.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 2.2019 0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 1.1152 1.5222 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6785 0.3690 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5308 1.4556 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1483 -0.7798 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 0.4295 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 0.2900 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4704 -0.8420 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8529 1.3934 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3228 0.2446 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 -0.7315 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 2.6991 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 1.1795 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -0.8308 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6403 -1.7158 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 0.1089 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0980 -2.2550 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 -2.9752 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8835 0.6501 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 3.0754 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 2.2341 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 3.0388 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 2.5297 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 3.5265 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 -1.4199 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -2.7270 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 -1.8170 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 0.0872 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -1.4262 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7711 -3.0757 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 -2.6277 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8110 -3.8072 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 -3.3435 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3800 -2.5911 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9546 0.5411 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6148 1.7060 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3348 0.0483 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 2.5338 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 3.5961 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5920 3.8287 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 11 2 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 18 2 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
19 21 2 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-chloro-2-methoxy-4-methylpyridin-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
4.2 InChl
InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3
4.3 InChlKey
NMVCBWZLCXANER-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)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
