3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-2.5623 -1.0370 0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 -1.2952 -2.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1573 1.4093 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 1.8383 0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 1.8390 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2518 -0.4104 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2018 -1.1056 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -1.2467 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 -1.2366 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 -0.2859 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 -1.3070 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 -1.0450 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 0.2688 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 -1.1157 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0359 -1.3206 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 1.5187 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6527 -0.4719 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 -0.2760 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7152 2.0345 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8596 0.0437 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8909 1.2968 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -0.0583 -2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 1.0898 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1297 0.6563 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5694 0.2165 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 0.5565 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 -0.9385 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -1.4100 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 -0.9730 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 -1.0737 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4341 -2.3272 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 2.1005 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 -1.4501 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 3.0098 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7749 -0.5308 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8306 1.6981 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6248 -1.3509 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 0.4389 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9972 0.5971 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -0.2699 -3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7203 -0.5019 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8424 -0.2462 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2124 1.0829 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 2.3075 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 44 1 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
6 37 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 3 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 2 0 0 0 0
17 33 1 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
24 25 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-acetamido-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
4.2 InChl
InChI=1S/C19H19NO5/c1-13(21)20-16(19(22)23)10-15-8-9-17(18(11-15)24-2)25-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,21)(H,22,23)
4.3 InChlKey
RPRPOAYOVXUANR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC(=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)C(=O)O
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
