3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.2966 -1.2533 0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2658 2.3506 2.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -2.9741 1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 0.9481 0.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0270 -0.7786 -1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2870 1.1590 -2.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 1.0963 0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0573 -0.0124 0.7916 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1488 0.5045 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 -0.8380 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 2.4638 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -0.2148 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4060 1.0696 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 0.2585 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 -1.6619 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 -1.0990 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8933 0.8376 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5176 0.4649 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 -1.0812 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 0.7308 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 0.2785 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 -1.2679 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 -0.5880 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8556 1.2778 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8873 -3.8989 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 2.2279 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 1.1519 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 0.1786 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4318 2.8257 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 3.2002 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 2.1137 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 -1.7222 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 0.3299 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 1.8891 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 1.1415 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -1.6130 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7825 1.2671 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 -0.3142 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 3.2333 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 -1.9438 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 2.3318 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5471 0.7109 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 -3.6763 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -4.9041 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8145 -3.8675 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9004 -1.4096 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6861 1.6914 -3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2557 2.1417 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2719 2.9142 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0090 2.6303 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 46 1 0 0 0 0
6 24 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1
4.3 InChlKey
SBLZVJIHPWRSQQ-HNAYVOBHSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CCCO
4.5 lsomeric SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO
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
