3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
6.1453 0.8550 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 -2.8679 0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8786 -1.8267 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 -3.3341 -0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 3.2280 -0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0959 1.7251 0.8795 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2714 2.1126 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 2.4670 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6812 0.6603 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 -0.2805 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8247 0.2587 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 0.6214 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 2.1748 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -1.6227 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2041 -1.0834 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 -0.7287 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 1.1493 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 0.3271 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5150 -1.5510 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 1.4900 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4400 -2.0241 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7785 -1.0230 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 1.2149 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 1.3852 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 -3.3273 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 2.7431 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 2.3523 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1095 3.5385 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 2.2464 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0723 0.8334 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 0.0187 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4269 0.9821 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 -1.1194 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9106 2.2010 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 -2.3508 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0966 -1.3835 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 2.4122 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 0.3248 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5905 -2.7251 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6220 -3.4320 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8311 1.7590 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0609 0.6066 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3230 2.2161 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 -4.3930 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -3.2478 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 -2.8345 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 39 1 0 0 0 0
4 21 1 0 0 0 0
4 40 1 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 15 2 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 23 1 0 0 0 0
14 21 2 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
23 38 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
4.2 InChl
InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5+
4.3 InChlKey
IEDBNTAKVGBZEP-VMPITWQZSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCC2=CC=C(C=C2)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCC2=CC=C(C=C2)O
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
