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
4.7898 0.5103 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 -0.1178 1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0237 -2.5433 -1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 -3.0402 0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 1.9318 1.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5558 2.3208 -0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 0.5323 -1.0129 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6703 -0.2109 0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9275 0.4981 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 1.9739 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 -1.7110 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 0.0605 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 -2.0732 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 2.0662 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 -2.1146 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4407 -2.3594 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 1.9551 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2233 2.2602 -1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 -2.4509 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 -2.6975 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -2.7346 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 2.0400 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6095 2.3451 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 2.2350 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 -2.9176 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 3.1383 2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2929 1.1037 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 0.0475 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0506 0.2076 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 -0.4222 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 1.3501 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 2.6025 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 2.4277 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -2.2486 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 -2.1007 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 -1.9069 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 -2.3194 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 1.8232 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 2.3443 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 -2.9202 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 2.4968 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 -3.8791 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 -2.1591 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 3.8290 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 3.6127 2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 2.8881 3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1502 0.6486 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3540 1.3338 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 0.4033 0.4058 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 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 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)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
4.3 InChlKey
LEVKKQBBEVGIKN-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=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
