3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-1.1040 -1.1334 1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 1.4778 0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6850 -0.1164 -0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 -0.5590 -0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 0.3592 0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -0.3180 0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -0.5986 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -1.3480 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 -0.3839 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6719 -1.7715 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 -2.5151 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6723 -2.7297 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3736 0.2800 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5146 0.3431 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 0.8155 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 -0.4778 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 0.3304 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6764 0.9412 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5564 1.4137 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6974 1.4766 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7296 1.5984 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2747 2.9156 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 0.5243 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 -2.0069 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -3.2608 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -3.6435 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 1.1895 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2664 -0.6868 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 -0.0699 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 0.8042 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5648 0.9903 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5741 1.8311 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6019 1.9424 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 1.5667 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3056 0.7697 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 2.9700 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6968 3.7536 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3235 3.0408 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 27 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 28 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 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
4. 国际命名与标识
4.1 IUPAC Name
[3-(ethoxycarbonylamino)phenyl] N-phenylcarbamate
4.2 InChl
InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
4.3 InChlKey
WZJZMXBKUWKXTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2
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
