3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
1.1783 -2.1151 -0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 2.3840 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 -1.6134 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7371 -0.7267 0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 1.8825 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8344 0.9956 -0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -3.6117 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 3.8806 0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 0.2726 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -0.0037 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 -1.3131 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 1.5821 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -0.7830 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 1.0519 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -0.5662 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 0.8351 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 -1.5523 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 1.8213 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 -2.4475 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 2.7164 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 -0.4767 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 0.7457 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 -2.1410 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4555 -0.8175 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 -2.5674 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 2.8360 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 1.5329 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 0.1478 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 -2.9486 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5650 -2.5495 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -1.3700 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0934 -1.6641 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3621 0.1090 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5117 -0.9798 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 22 2 0 0 0 0
16 21 2 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
4.2 InChl
InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3
4.3 InChlKey
SUBZWRYOAOVYOC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)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
