3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.2460 1.7123 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 -1.0926 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 -2.7484 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 -2.0604 -0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 2.6812 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 -0.3422 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 1.1635 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 -0.2067 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2894 0.8265 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 -0.5436 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 2.0276 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 1.3412 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 -1.4077 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 -0.7213 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 0.4778 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -0.8941 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 1.5142 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5977 0.1422 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 3.4986 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 1.0038 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 -3.5318 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 -2.8403 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3205 -1.5719 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 2.1818 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3484 3.9096 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 3.7068 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 4.0330 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2495 1.5006 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 1.7049 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8113 0.2001 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 2.8978 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 0.3976 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 -3.2107 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 -3.4586 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 -4.5756 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9716 -3.8832 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 -2.7765 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6639 -2.5103 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6-dimethoxy-2,9-dimethyldibenzo-p-dioxin-1,7-diol
4.2 InChl
InChI=1S/C16H16O6/c1-7-6-10(19-3)14-15(11(7)18)21-12-8(2)5-9(17)13(20-4)16(12)22-14/h5-6,17-18H,1-4H3
4.3 InChlKey
OENVHRUXDBVVAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1OC3=C(C(=CC(=C3O2)OC)C)O)OC)O
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
