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
5.1540 3.0212 0.3815 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 0.2895 -0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8666 -2.4866 0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 -2.4607 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 -0.5384 -0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 1.0601 -0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3524 -0.0752 0.9076 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 1.0372 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 0.9813 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 0.4112 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6598 0.3886 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 2.2242 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 2.1730 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 0.3335 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 2.7943 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 -1.1917 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7960 0.3605 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 1.1658 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4863 -0.8003 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3032 0.1153 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -1.1043 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4710 -0.6341 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0464 -1.8826 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1127 -1.2890 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6683 -3.8930 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 -0.5021 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3185 -0.1513 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3902 1.1179 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 2.6324 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6068 3.7216 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0800 -0.1779 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 -1.6710 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0084 -1.5895 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 -1.4511 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 1.7079 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4614 1.9046 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 0.4853 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9912 -1.6902 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9052 -0.8518 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5340 -0.9726 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1258 -0.8874 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1589 -2.3826 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3832 -4.2422 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 -4.0881 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8534 -4.4259 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 23 2 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
5 31 1 0 0 0 0
6 14 2 0 0 0 0
7 17 1 0 0 0 0
7 19 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
15 30 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 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
methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methylpyridin-2-yl)methoxy]carbonimidoyl]phenyl]methyl]carbamate
4.2 InChl
InChI=1S/C18H20ClN3O3/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3/h4-9H,10-11H2,1-3H3,(H,20,23)/b22-13+
4.3 InChlKey
CRFYLQMIDWBKRT-LPYMAVHISA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)CON=C(C)C2=CC(=C(C=C2)Cl)CNC(=O)OC
4.5 lsomeric SMILES
CC1=NC(=CC=C1)CO/N=C(\C)/C2=CC(=C(C=C2)Cl)CNC(=O)OC
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
