3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-4.7517 0.3790 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8100 -0.7772 -1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 3.3309 1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 2.6507 -1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 -1.7247 1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 -2.8402 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 0.6904 0.8087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6900 -0.3741 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7467 0.7128 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 2.0529 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -1.7740 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 -0.2932 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 2.1994 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 -2.0581 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 2.7259 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 1.8013 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 -1.7570 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -2.6151 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 2.8407 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 1.9280 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9238 2.4524 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 -2.0191 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 -2.8772 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 -2.5792 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 3.2069 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 -1.1543 2.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 -4.1278 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 0.4469 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 -0.1355 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 -0.0439 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9784 1.6846 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3923 2.8580 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7929 2.2374 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8931 -2.5273 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 -1.9379 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 3.0334 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0084 1.4113 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 -1.3404 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 -2.8479 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 1.6274 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -3.3121 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 2.5614 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 4.2003 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 -0.1789 2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 -0.9798 3.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -1.8460 3.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5151 -4.2844 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7136 -4.1790 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1277 -4.9121 -0.8605 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 27 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 28 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 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
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 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 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
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 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-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
4.3 InChlKey
IYBDDRJHJMFFBB-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)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
