3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-0.0001 -0.0773 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 -1.5259 1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 -1.5198 -1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 -1.2839 -0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 -1.2839 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 2.1790 -0.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7414 2.1785 0.1791 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9171 0.7626 -0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9162 0.7602 0.7323 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1444 3.2684 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 3.2645 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 0.2243 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 0.2225 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -0.4109 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 -0.4088 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2212 0.3643 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2190 0.3589 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 -0.8866 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 -0.8841 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 -0.1267 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5237 -0.1317 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -0.7483 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8926 -0.7494 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9065 -1.7752 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9086 -1.7707 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3329 2.3004 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 2.3028 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 0.7102 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 0.7043 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 3.1850 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 4.2618 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 3.2102 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2111 3.2055 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 3.1781 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9523 4.2593 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 -0.5248 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 -0.5197 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 0.8583 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 0.8498 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2203 -0.0195 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2171 -0.0271 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0882 -2.8560 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 -1.2911 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0902 -2.8516 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6320 -1.2844 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole
4.2 InChl
InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3
4.3 InChlKey
QFUXQRHAJWXPGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C
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
