3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-4.4286 1.4383 0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8071 0.3070 -1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 2.3438 1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 1.4597 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 -2.4625 1.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 -3.7995 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1130 1.1235 0.8404 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6488 0.1478 -0.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3643 1.5075 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 2.3493 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6467 -1.2967 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0682 0.6217 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 2.0972 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 -1.9646 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 2.3797 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 1.5840 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 -1.9037 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 -2.6288 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 2.1324 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 1.3425 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5472 1.6277 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -2.5211 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1475 -3.2462 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -3.1922 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4082 1.9148 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 -1.3615 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3891 0.6815 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 0.2384 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 0.7987 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 2.5132 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4912 3.2014 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 2.6843 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 -1.8744 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9204 -1.3698 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 2.7750 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 1.3866 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -1.3953 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 -2.6738 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 0.9488 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 -3.7666 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 1.0965 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 2.7537 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 -3.6933 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 -1.2606 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5498 -1.5414 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 -0.4399 2.0147 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 21 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 43 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 22 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 21 2 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 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
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1
4.3 InChlKey
OCTZTNYFALPGHW-LSDHHAIUSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O
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
