3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 0 0 0 0 0 0999 V2000
-2.1411 1.9523 0.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7134 -0.2665 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -0.8531 0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 0.9996 -0.7495 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -0.5936 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 0.7481 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 -0.3655 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 0.6340 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 -1.7071 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -1.5931 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 -0.7131 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 0.3158 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 2.8211 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4467 -1.4515 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2108 0.0726 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4051 1.5184 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 -2.6714 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 -2.4991 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 -1.7227 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4245 1.3389 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 2.3515 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 3.0872 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8495 3.7344 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 -2.2297 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2390 -1.8055 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 -1.1902 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 1.7565 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9254 0.9527 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 15 2 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
8 16 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 3 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dimethoxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C11H13NO3/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H2,12,13)
4.3 InChlKey
QUKZILHYXHKAKT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)N)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
