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
-0.0299 -1.0897 -1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 -0.6595 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5475 2.1113 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3982 2.1324 -0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -0.3764 -0.7405 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 0.1662 0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 0.0605 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 0.7727 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 0.3359 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 -0.8060 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 -1.4387 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 0.2223 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7389 0.9342 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1756 -0.4576 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6348 0.6589 1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8314 1.0665 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6779 -2.1260 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4427 -2.7492 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 -3.0976 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -0.6994 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3499 1.5231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6441 3.5161 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3909 0.2088 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 0.0290 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6632 1.2719 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 0.5421 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7052 0.7845 2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 -0.4727 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6443 -2.4115 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 -3.5050 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5199 1.4591 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4165 0.1552 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4786 1.8226 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 -4.1253 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2941 -0.1570 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 3.7119 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6443 3.8477 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9057 4.0633 0.5844 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 20 2 0 0 0 0
3 21 1 0 0 0 0
3 22 1 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 28 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 34 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-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate
4.2 InChl
InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
4.3 InChlKey
IDOWTHOLJBTAFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)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
