3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-5.2620 -0.1234 -0.4755 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 -1.5400 0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 -1.7788 -1.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0813 0.4316 -1.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 -0.1820 0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 1.1822 0.6895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3431 2.0537 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 1.7868 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0634 1.5086 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 -1.2430 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6608 0.9645 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 -0.4380 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 1.8940 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 0.6192 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3132 1.3903 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 0.1154 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 -2.5729 1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6607 0.5011 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 0.4016 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 -2.8408 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 -2.1300 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 1.1649 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 2.2150 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3023 3.0617 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6458 2.7840 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 1.9462 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 -0.9244 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 -2.1405 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 0.8337 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 2.5837 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6949 0.3235 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 1.6982 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -0.5738 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 -3.4845 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 -2.2653 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 -0.1777 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 0.5047 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 -1.9388 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5104 -3.1237 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -3.6418 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6314 -1.7272 -3.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 -1.7620 -2.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3117 -3.2204 -2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 19 2 0 0 0 0
11 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[1-(4-chlorophenyl)pent-4-en-2-yl]-N-(ethoxymethyl)carbamate
4.2 InChl
InChI=1S/C16H22ClNO3/c1-4-6-15(11-13-7-9-14(17)10-8-13)18(12-21-5-2)16(19)20-3/h4,7-10,15H,1,5-6,11-12H2,2-3H3
4.3 InChlKey
CWUKFXVGYJPDTG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCN(C(CC=C)CC1=CC=C(C=C1)Cl)C(=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
