3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-0.6519 2.7800 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4394 0.6554 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 -2.0004 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 1.3278 0.8159 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0092 1.5655 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 2.0287 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3719 0.1035 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 -0.8381 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 -0.2724 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7216 1.7690 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8930 -2.1895 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8474 -1.6239 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 0.3165 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0376 -2.5824 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 0.8578 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 1.1386 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 0.8816 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 -1.0058 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 0.1028 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -1.2302 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8654 -1.7845 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9258 2.1688 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5187 1.7575 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 3.1028 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 1.8585 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 0.4726 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -0.5439 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1481 0.4664 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2627 -2.9358 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7383 -1.9300 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 -3.6346 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -0.0034 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 2.0309 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1621 1.9201 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 -1.4854 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 -2.8230 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1205 -0.0245 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9694 -2.8929 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 19 1 0 0 0 0
2 37 1 0 0 0 0
3 20 1 0 0 0 0
3 38 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide
4.2 InChl
InChI=1S/C17H17NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-9,12,19-20H,10-11H2,(H,18,21)/b9-7+
4.3 InChlKey
QOWABIXYAFJMQE-VQHVLOKHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)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
