3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
4.3759 0.7131 -0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 0.5442 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 -1.6651 0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -0.4128 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 0.3438 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 0.9223 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 -1.3697 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0956 1.3006 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -0.9913 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0017 -0.8075 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -0.2574 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 0.0257 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 0.4557 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 0.2197 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 -0.5005 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4991 1.4793 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 1.6981 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1030 -2.4139 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3740 2.3413 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 -1.7622 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1749 -1.8669 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9999 -0.9191 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6169 -0.8536 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9547 1.0857 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3668 -0.2597 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9882 1.1347 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 1.0674 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9382 -0.5156 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8996 -0.2021 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5701 1.2672 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 2.2311 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2817 1.9227 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C13H16O3/c1-3-15-12-8-5-11(6-9-12)7-10-13(14)16-4-2/h5-10H,3-4H2,1-2H3/b10-7+
4.3 InChlKey
XFRWZVXVZIQXFI-JXMROGBWSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)C=CC(=O)OCC
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)/C=C/C(=O)OCC
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
