3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
2.4718 -2.3826 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -2.6424 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 -1.6304 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3293 1.5305 -1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5405 0.6508 0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 0.8874 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 -0.4220 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 0.7624 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 -1.4814 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 2.1527 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -0.1720 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -1.3563 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7974 -0.5308 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 0.7100 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 3.1535 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7052 0.4994 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 -3.3294 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 3.6005 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 1.5927 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 2.6181 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 1.9233 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 -0.0797 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 1.7030 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 -0.0478 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 1.5164 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 0.5473 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4494 -0.4660 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4690 3.5435 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 -2.5558 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 -3.8198 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 -2.8408 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 -4.0889 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 4.3284 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5179 3.2505 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 1.3753 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 29 1 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 35 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide
4.2 InChl
InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)
4.3 InChlKey
UMJHTFHIQDEGKB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)C(=O)NCCO)CC=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
