3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-0.4632 -1.3880 -1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 1.4622 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2488 -0.5805 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 1.5597 -0.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5282 -0.4444 -1.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 -0.3515 0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 0.1784 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0524 1.1740 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8729 0.5515 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -1.2429 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 -1.7662 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7460 -0.8655 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 0.4278 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0663 1.4235 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9009 1.0505 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 -2.5108 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 -3.0239 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 1.5734 2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9412 -3.4012 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 -0.7767 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 0.9445 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5610 2.7981 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9523 3.2079 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 0.3876 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5991 0.0974 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 0.1426 -2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9898 1.9092 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6901 1.2451 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4754 -0.6890 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 -2.8180 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -3.7167 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 1.7895 2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6390 2.4697 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9101 0.7674 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 -4.3885 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8017 -0.6915 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8215 3.4774 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4877 2.8352 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 2.5264 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0467 3.1578 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1801 4.2260 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
22 23 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
4. 国际命名与标识
4.1 IUPAC Name
[3-(ethoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate
4.2 InChl
InChI=1S/C17H18N2O4/c1-3-22-16(20)18-14-8-5-9-15(11-14)23-17(21)19-13-7-4-6-12(2)10-13/h4-11H,3H2,1-2H3,(H,18,20)(H,19,21)
4.3 InChlKey
MVEFZZKZBYQFPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC(=C2)C
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
