3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
2.3796 -1.9402 0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 0.0515 -0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 2.6687 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7311 -1.3661 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5640 2.5474 -1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 -0.0481 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 -1.6902 -0.9555 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6286 -2.6305 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 -4.1180 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 -2.3783 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4246 -2.1065 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5834 1.0292 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 0.5026 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 0.8284 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 -0.2249 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 0.1009 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 -0.4259 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 1.7948 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 1.2814 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 -0.5806 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6062 0.6971 -2.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5377 1.3766 2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1868 -1.1851 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 2.2267 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 3.5891 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -4.4852 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -4.2961 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2402 -4.7180 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 -3.0944 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 -1.3891 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -2.4946 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 -1.1332 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 -2.0174 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 -2.7931 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8081 -0.6132 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 -0.0533 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 2.8676 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 1.7604 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6567 0.1592 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 0.3218 -3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 0.8962 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 2.4596 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 1.2033 3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 -0.6934 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6192 -2.2177 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3841 -1.5884 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4262 3.1185 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 4.4949 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7307 3.8609 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 44 1 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
14 22 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
4.2 InChl
InChI=1S/C18H24N2O5/c1-10-7-12(15(19)21)8-11(2)13(10)9-14(16(22)24-6)20-17(23)25-18(3,4)5/h7-9H,1-6H3,(H2,19,21)(H,20,23)/b14-9-
4.3 InChlKey
JTRKHURHLHATAD-ZROIWOOFSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C=C(C(=O)OC)NC(=O)OC(C)(C)C)C)C(=O)N
4.5 lsomeric SMILES
CC1=CC(=CC(=C1/C=C(/C(=O)OC)\NC(=O)OC(C)(C)C)C)C(=O)N
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
