3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
1.5409 -1.3173 0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5751 -2.1297 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 3.3199 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3247 -2.8631 -0.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8869 -1.4456 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -0.1006 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 -2.1223 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 -0.0259 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 1.0356 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 -0.2498 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4443 1.2171 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 2.2785 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8283 2.3693 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 -0.7852 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 1.1297 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9166 -1.1105 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -1.8163 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9872 1.9738 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -0.8548 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 0.0588 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2721 1.4384 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6481 -1.3107 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7693 -2.0961 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 -3.1013 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 -2.2628 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 -0.9178 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 0.9766 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1624 1.2879 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 3.1756 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0670 3.3371 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 1.5730 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 -2.0291 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4672 -0.3439 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 0.0334 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1306 2.0908 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5279 -2.3077 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 3.5160 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 18 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 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 8 2 0 0 0 0
6 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 27 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenylethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C17H16O4/c18-15-7-8-16(19)14(12-15)6-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-6+
4.3 InChlKey
OQKRMXDGEFRBAJ-RMKNXTFCSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCOC(=O)C=CC2=C(C=CC(=C2)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=C(C=CC(=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
