3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-0.2447 -1.4481 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 1.4015 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1165 0.7353 -1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 -1.5355 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2397 2.5142 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 -1.2560 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 -0.7678 0.4902 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9603 0.6680 -0.0356 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1512 -1.5607 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 1.3370 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 -0.7931 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 0.5271 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 -0.6839 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 0.6940 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 -1.3385 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 1.4110 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 2.0175 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 -0.6185 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 0.7533 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 -1.5961 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1634 -0.4608 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -0.7684 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -1.8440 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1602 -2.5033 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 1.0433 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -2.4088 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 2.4815 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 2.0476 -3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3145 2.1782 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 2.8323 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 1.3704 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5128 -2.0854 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4533 -0.5995 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0882 -2.1930 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0192 -1.1287 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2593 -0.0286 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2164 0.2991 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,10aR)-3,7,10a-trimethoxy-4,4a-dihydrodibenzo-p-dioxin-1-one
4.2 InChl
InChI=1S/C15H16O6/c1-17-9-4-5-11-12(6-9)20-14-8-10(18-2)7-13(16)15(14,19-3)21-11/h4-7,14H,8H2,1-3H3/t14-,15-/m0/s1
4.3 InChlKey
JHCCCGDYBWNZBF-GJZGRUSLSA-N
4.4 Canonical SMILES
COC1=CC(=O)C2(C(C1)OC3=C(O2)C=CC(=C3)OC)OC
4.5 lsomeric SMILES
COC1=CC(=O)[C@]2([C@H](C1)OC3=C(O2)C=CC(=C3)OC)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
