3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
4.6148 1.6796 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4350 -2.8412 0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7827 -1.2658 -0.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 0.1365 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 0.0347 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3193 1.1002 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0758 0.5171 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 -1.1879 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 0.7395 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 -0.3381 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0688 -1.5488 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 -0.5849 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -0.8044 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 1.2313 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8373 -0.4469 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 1.5887 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2154 0.7497 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 1.2409 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0396 2.1361 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2444 1.5819 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -1.9578 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9403 -1.3937 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 -0.9277 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 -1.7397 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 1.9057 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5420 2.5177 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2615 1.0391 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 -3.3723 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5901 2.1172 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1444 0.5171 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 0.8626 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -0.8634 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 10 1 0 0 0 0
5 13 2 0 0 0 0
5 14 1 0 0 0 0
6 9 2 0 0 0 0
6 19 1 0 0 0 0
7 10 2 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methoxyphenol
4.2 InChl
InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-10,16-17H,1H3/b6-5+
4.3 InChlKey
VANIIUGEHGLNHB-AATRIKPKSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C=CC2=CC(=CC=C2)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1)O)/C=C/C2=CC(=CC=C2)O
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
