3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
-0.4418 -3.5842 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -3.7441 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 -0.9765 2.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 0.1671 -1.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 1.6880 0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 0.4138 -1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8033 2.3376 -0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -1.2754 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7603 -1.5750 -0.0106 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1121 -0.0028 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 -2.5214 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 -3.0710 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -0.8534 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 0.4726 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 0.0249 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5877 0.0240 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 1.3557 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 0.4871 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3861 -0.2952 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9819 1.3557 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9092 1.1262 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9018 1.8093 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 0.5463 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7283 1.6447 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9809 1.9623 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9345 0.9310 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1581 1.5525 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 -1.2269 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 -1.3548 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0460 -0.1342 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3963 0.7964 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3217 -2.7305 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 -2.4907 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 -0.6588 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 1.6949 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 -1.1700 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 1.3582 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0265 2.4933 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 2.8293 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6515 0.2427 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4808 1.6247 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 2.1933 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 1.1965 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R)-3-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
4.2 InChl
InChI=1S/C20H16O7/c21-19(12-2-4-15-17(7-12)27-10-25-15)18-13(8-23-20(18)22)5-11-1-3-14-16(6-11)26-9-24-14/h1-4,6-7,13,18H,5,8-10H2/t13-,18-/m0/s1
4.3 InChlKey
NJTZMJYMSGEBJC-UGSOOPFHSA-N
4.4 Canonical SMILES
C1C(C(C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
C1[C@@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
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
