3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-1.5812 1.8432 0.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6460 1.8561 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7682 0.1537 -0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 2.2855 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8467 0.2450 -1.8033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 -1.7793 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7386 -1.2364 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0118 -0.5139 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2660 -1.5415 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 -0.7812 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 0.7862 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 0.0738 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 -2.0451 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 -1.5850 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 1.0152 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 0.5755 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 -0.0559 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1328 -1.3560 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 -1.5434 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 -0.2331 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 2.2169 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9768 2.6155 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5843 -0.9959 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7468 -2.8588 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -1.3434 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 -2.0299 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 -0.2806 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 0.6551 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -3.0672 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -2.6055 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 -2.2353 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 -2.1841 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3704 2.9021 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 3.0803 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 2.5004 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0105 1.4029 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1389 -0.4534 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 2.7638 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1199 2.1826 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4404 3.6075 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5276 -0.6447 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8331 -1.4973 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1358 -1.6779 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 3 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 19 2 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-(4-hydroxy-3-methoxyphenyl)prop-1-enyl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C18H20O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h4,6-11,19-20H,5H2,1-3H3
4.3 InChlKey
VNKBHCHOGRIOTN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)C=CCC2=CC(=C(C=C2)O)OC)OC)O
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
