3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-5.5643 -0.0566 -0.7238 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -1.9357 0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 1.7345 -1.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 -0.8493 -1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1853 0.4475 0.2924 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0712 0.3020 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5697 0.5518 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 1.7464 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 -0.8280 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 0.2113 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7406 0.7300 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 3.0709 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -1.0328 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 1.3723 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -1.1159 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4016 1.2891 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4540 -3.1834 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5451 1.7987 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 0.0450 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -4.2976 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1177 1.1212 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 -0.5937 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -0.3493 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 1.3808 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 -0.0728 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 3.5598 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 2.9640 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 3.7044 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3318 -1.9474 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 2.3484 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 -2.0922 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 2.2017 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 -3.3495 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 -3.1589 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3766 1.8600 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 2.6253 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 -4.1352 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 -4.3226 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7533 -5.2683 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 8 2 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 18 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-acetyl-2-[(4-chlorophenyl)methyl]pent-4-enoate
4.2 InChl
InChI=1S/C16H19ClO3/c1-4-10-16(12(3)18,15(19)20-5-2)11-13-6-8-14(17)9-7-13/h4,6-9H,1,5,10-11H2,2-3H3
4.3 InChlKey
ANBLOZCDAWZHFK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC=C)(CC1=CC=C(C=C1)Cl)C(=O)C
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
