3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
0.6296 1.3476 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2148 -3.1685 -1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0773 -0.9385 1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8563 0.9607 -0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6112 1.9678 0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1056 -0.0312 -0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 -0.8892 -0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7508 -0.3848 -0.5754 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3597 0.1095 0.4170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5241 1.1203 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -0.8405 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 -2.3436 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 0.3340 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 -0.6218 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7913 -0.4112 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2189 1.2873 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6763 0.5825 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8210 -1.6265 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1458 -0.2040 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5733 1.4948 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5368 0.7491 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0315 0.7857 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 -1.4234 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7814 -0.2173 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4798 -2.1713 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5251 1.9447 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5957 3.0102 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0269 -0.4224 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 -0.7598 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2271 -0.6730 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 -0.2001 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3543 1.7200 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 1.4919 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 -0.3371 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4993 -1.9100 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5129 -2.5669 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 -2.6137 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4925 -1.1549 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 1.8728 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 -2.9957 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 1.3612 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -2.5686 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 2.2366 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7540 -2.2087 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 -2.8495 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2272 -2.6360 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9291 -1.9974 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0682 2.9284 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5001 1.6732 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5682 1.9914 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0976 3.8836 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5662 3.2852 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1332 2.7027 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8485 0.1424 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9478 -1.4963 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0387 -0.2050 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 40 1 0 0 0 0
3 19 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 22 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 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
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol
4.2 InChl
InChI=1S/C22H28O6/c1-24-18-7-5-14(10-20(18)26-3)9-16-13-28-22(17(16)12-23)15-6-8-19(25-2)21(11-15)27-4/h5-8,10-11,16-17,22-23H,9,12-13H2,1-4H3/t16-,17-,22+/m0/s1
4.3 InChlKey
AYWPHVUFQNWITL-PNLZDCPESA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)OC)OC)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
