3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 1 0 0 0 0 0999 V2000
0.8513 -0.5001 -1.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 -0.4988 1.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 2.6976 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 2.6974 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4220 1.3630 0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4225 1.3624 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 -1.5999 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6920 -1.5992 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6260 -1.2784 -0.8546 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6255 -1.2776 0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5198 -0.4767 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 -0.4779 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 -2.9033 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0779 -2.9017 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 -0.6004 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 -0.6000 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9906 0.7924 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 0.7928 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 -1.3790 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 -1.3790 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2066 1.3653 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 1.3653 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 -0.7737 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3032 -0.7740 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3317 0.6032 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 0.6029 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 2.6889 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8577 2.6882 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -2.2013 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 -2.2005 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 -0.5937 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 0.5238 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 -0.5969 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 0.5226 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 -3.7346 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 -3.1928 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 -2.7950 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 -3.7334 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 -3.1914 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 -2.7923 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 1.4194 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1237 1.4200 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -2.4628 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0351 -2.4628 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1917 -1.3705 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1918 -1.3709 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3954 3.2680 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9958 3.1709 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3956 3.2677 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9972 3.1698 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 26 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
4.2 InChl
InChI=1S/C22H22O6/c1-21-9-23-20(14-4-6-16-18(8-14)28-12-26-16)22(21,2)10-24-19(21)13-3-5-15-17(7-13)27-11-25-15/h3-8,19-20H,9-12H2,1-2H3/t19-,20-,21+,22+/m0/s1
4.3 InChlKey
VRMHCMWQHAXTOR-FNAHDJPLSA-N
4.4 Canonical SMILES
C[C@]12CO[C@H]([C@]1(CO[C@H]2C3=CC4=C(C=C3)OCO4)C)C5=CC6=C(C=C5)OCO6
4.5 lsomeric SMILES
-
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
