3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.2574 1.3572 -0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -3.3322 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 3.1391 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 -0.9954 -0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -1.9103 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2044 0.7122 1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8237 0.0801 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1581 -0.9917 0.1032 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9784 0.0967 -0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1875 -0.3633 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 0.9764 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 -2.3620 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3745 0.2594 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4404 -0.8956 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 1.8300 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5518 -0.0542 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 -0.4471 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 1.1157 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 1.3004 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -0.2978 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 1.2652 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9509 0.5585 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -0.5834 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 3.9385 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4369 -1.8487 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2312 -2.5475 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 -1.0458 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 -0.1186 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -2.4131 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 -2.6243 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 -1.9358 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 -1.0960 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 1.6676 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2988 1.9003 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 -4.1967 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 1.9335 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8439 4.9546 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8262 3.5929 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 3.9969 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1698 1.3421 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 -1.2806 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7569 -2.6544 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3709 -2.3237 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1392 -3.5942 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5020 -2.5080 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0004 -2.0697 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
17 20 1 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 34 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
4.2 InChl
InChI=1S/C19H20O7/c1-23-15-7-10(4-5-14(15)21)17-13(9-20)12-6-11(19(22)25-3)8-16(24-2)18(12)26-17/h4-8,13,17,20-21H,9H2,1-3H3/t13-,17+/m0/s1
4.3 InChlKey
XCLWSIWZKAURMG-SUMWQHHRSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C(=O)OC
4.5 lsomeric SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C(=O)OC
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
