3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
-4.8000 1.3857 1.8515 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 -1.2138 -0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 -2.8513 0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 2.9328 -0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7151 0.9924 0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6130 -2.3133 -1.0147 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 1.3313 0.6699 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2486 -1.4462 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 -0.9252 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 -2.6706 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 0.3158 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 -3.2510 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2453 0.8794 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6760 -2.1891 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 -0.9792 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 0.0783 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 1.6859 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4326 3.4282 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 4.8101 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 -1.7101 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 -0.6475 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 -1.7098 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 -0.6957 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2665 -2.3938 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 -3.4480 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 1.0932 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3822 0.0623 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 -3.5445 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -4.1460 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 1.7550 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0417 0.1339 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 -1.7003 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0371 -1.9028 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 -0.6277 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -0.2443 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 0.2590 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7478 1.9943 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 2.7541 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 3.4785 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 5.4911 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 4.7787 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 5.2196 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 17 2 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(ethoxycarbonylamino)ethyl N-(6-chlorohexyl)carbamate
4.2 InChl
InChI=1S/C12H23ClN2O4/c1-2-18-11(16)15-9-10-19-12(17)14-8-6-4-3-5-7-13/h2-10H2,1H3,(H,14,17)(H,15,16)
4.3 InChlKey
BTYDRDWOONUPEG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)NCCOC(=O)NCCCCCCCl
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
