3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-2.5471 -1.0855 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 1.2681 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 0.1207 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4809 0.1005 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 0.2000 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 0.1906 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 -2.2548 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 1.4029 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 -0.3331 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 0.7054 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 -3.4736 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 2.6314 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 -0.3419 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2823 0.6965 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 0.1728 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 0.2064 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 0.0265 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 0.3032 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 -2.2347 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 -2.3370 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9720 1.5056 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 0.5214 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 -0.7647 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 1.1181 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 -4.3935 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6488 -3.5037 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 -3.4412 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 2.5485 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 3.5274 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5158 2.7671 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9423 -0.7544 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 1.0973 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 0.1648 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
4 5 2 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3,3-diethoxyprop-1-enyl]benzene
4.2 InChl
InChI=1S/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3/b11-10+
4.3 InChlKey
VYKDEWVAUWARRX-ZHACJKMWSA-N
4.4 Canonical SMILES
CCOC(C=CC1=CC=CC=C1)OCC
4.5 lsomeric SMILES
CCOC(/C=C/C1=CC=CC=C1)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
