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
-6.5878 1.7844 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5860 1.7849 0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5361 0.9148 1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 0.9156 -1.3951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 0.6063 -0.7731 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 0.6065 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -2.4882 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -1.6751 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 -1.6621 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 -1.2951 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 -1.2948 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6153 -1.2948 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 -1.2949 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5423 -0.1543 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5406 -0.1541 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -0.5348 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -0.5344 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7691 -0.5342 -1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 -0.5344 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5922 1.0798 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 1.0803 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5947 2.3390 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5928 2.3397 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 -3.1665 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 -3.1664 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -1.5858 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 -1.5871 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 -1.5844 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0188 -1.5866 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 -0.2783 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7076 -0.2776 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0540 -0.2448 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -0.2451 2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9142 0.8481 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 0.8481 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1150 1.5414 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3172 2.8690 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1468 3.0514 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3153 2.8695 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1450 3.0522 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1132 1.5422 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 18 2 0 0 0 0
12 28 1 0 0 0 0
13 19 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 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
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
methyl N-[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamate
4.2 InChl
InChI=1S/C17H18N2O4/c1-22-16(20)18-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)19-17(21)23-2/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21)
4.3 InChlKey
IDMPEWXHBJHVIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 桑白皮 |
Cortex Mori |
- |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
