3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
3.0241 -1.5946 -0.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 2.9817 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0385 -2.2207 1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 0.7829 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -0.3972 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0860 1.9191 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 -0.4425 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4798 1.8739 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 0.8308 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 0.6930 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 -0.1999 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 -0.2478 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 0.9343 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 -1.2881 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4470 0.9804 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 -1.2419 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1628 -0.1077 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 2.8652 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 -2.4424 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 -3.6787 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 -1.2944 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5880 2.8440 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 1.8364 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2108 0.5958 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 -1.2484 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 1.7965 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 -2.1805 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9754 1.8611 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 -2.0890 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2476 -0.0723 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9737 2.6515 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 2.1370 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0405 3.8388 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3621 -4.2146 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -4.3332 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 -3.4062 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 7 2 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-methoxy-5-[(E)-2-phenylethenyl]phenyl] acetate
4.2 InChl
InChI=1S/C17H16O3/c1-13(18)20-17-11-15(10-16(12-17)19-2)9-8-14-6-4-3-5-7-14/h3-12H,1-2H3/b9-8+
4.3 InChlKey
IJXZGYLGHOYXMS-CMDGGOBGSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC(=CC(=C1)OC)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
CC(=O)OC1=CC(=CC(=C1)OC)/C=C/C2=CC=CC=C2
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
