3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-4.5612 1.1142 0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 0.3577 -1.8596 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3930 1.3848 -1.9523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 1.6442 0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 -2.7786 2.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 -3.6384 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 0.8249 0.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5583 0.0476 -0.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7381 1.0302 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 2.1674 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 -1.4606 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 0.5133 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 2.0273 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 -2.0418 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 1.7685 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 2.1586 1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 -2.1418 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 -2.4670 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 1.6381 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 2.0283 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 -2.6793 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 1.7681 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -3.0044 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 -3.1106 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7680 2.5126 -2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 0.3368 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 0.2799 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 0.3283 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 0.1789 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8590 1.9392 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8643 2.8754 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0362 2.6449 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 -1.9489 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0609 -1.7364 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1670 1.6853 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 2.3584 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8761 -1.8196 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 -2.3858 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 2.1306 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 -3.3376 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 -2.4266 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 -3.6317 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 3.1235 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 3.1161 -2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 2.1477 -3.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -0.0469 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5927 0.4004 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 -0.3454 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 41 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 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 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
23 24 1 0 0 0 0
23 40 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 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C20H22O6/c1-24-18-6-4-12(10-19(18)25-2)7-14-11-26-20(23)15(14)8-13-3-5-16(21)17(22)9-13/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
4.3 InChlKey
FTDOXLKYCKOSHA-LSDHHAIUSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)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
