3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.8214 -2.6045 -0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 2.3992 -1.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 0.6377 1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 -0.2822 1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6215 2.2658 0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 -0.2150 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 -0.2410 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4777 0.0272 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -1.4354 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 0.9467 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 1.3232 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 -1.0634 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 0.9399 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 -1.4422 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 -0.2547 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1180 1.5283 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3532 -0.8582 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8216 0.4377 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 2.1903 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -3.7774 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 -0.5222 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 0.5436 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -1.1509 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 1.8770 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 -2.0795 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 -2.3347 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 2.5352 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8505 -1.7496 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 3.0940 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7422 3.2121 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 -4.6108 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 -4.0146 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 -3.7101 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8558 0.6008 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5205 -0.1777 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 -1.0687 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9849 -1.1622 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 30 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
19 29 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methoxybenzaldehyde
4.2 InChl
InChI=1S/C16H16O5/c1-20-13-4-3-10(14(18)7-13)5-11-6-12(9-17)15(19)8-16(11)21-2/h3-4,6-9,18-19H,5H2,1-2H3
4.3 InChlKey
QNFMXBHDSYAIDS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)CC2=CC(=C(C=C2OC)O)C=O)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
