3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-4.1843 -0.5262 1.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 2.9428 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 0.3665 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2061 0.6793 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -0.4246 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9756 -0.1233 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5178 -0.0299 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 -0.3123 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8738 -0.2366 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 0.5549 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 1.9545 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 -0.9485 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 0.2533 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 -1.0898 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 1.2447 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 2.2369 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 0.1416 -2.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8191 -1.8993 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4871 -1.8520 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1496 0.2821 -2.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 -3.2141 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 -0.2691 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8725 -1.3088 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1420 0.9362 2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 -1.5181 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 -1.6811 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 0.4031 2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4881 -0.6339 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2389 -1.7412 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 1.4776 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 3.2250 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 0.8459 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 -1.3757 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 3.7519 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2596 -1.9533 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 -2.6034 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5568 -2.0243 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 1.0865 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8323 -0.3959 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 -3.7384 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1834 -3.7862 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
4.2 InChl
InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3
4.3 InChlKey
OQFHJKZVOALSPV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C
4.5 lsomeric SMILES
-
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
