3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 0 0 0 0 0 0999 V2000
-1.3140 2.1918 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 -2.5319 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 1.8272 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 -0.3384 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 2.4324 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 -2.3239 0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 0.1527 0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 3.4978 0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 -3.8406 0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1418 -0.2327 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 -0.1108 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 0.9224 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 1.1406 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 -1.4943 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 -1.2572 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 0.8118 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8903 -0.4261 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2987 1.2305 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1570 -1.6000 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4623 -1.1887 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 2.3724 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 0.0650 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 -2.7213 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 1.0922 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 3.0013 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5824 -2.8671 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0671 0.1948 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 -2.5609 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9972 1.3709 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0164 1.3737 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 2.9712 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 2.4690 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5498 4.0447 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 -3.7698 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 -2.1522 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 -3.1377 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 0.2687 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8570 -0.7192 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7348 1.0703 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 20 1 0 0 0 0
6 26 1 0 0 0 0
7 22 1 0 0 0 0
7 27 1 0 0 0 0
8 21 2 0 0 0 0
9 23 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 19 2 0 0 0 0
14 23 1 0 0 0 0
15 20 2 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
18 22 2 0 0 0 0
19 28 1 0 0 0 0
20 22 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12,13,14-trimethoxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-9,16-dione
4.2 InChl
InChI=1S/C18H12O9/c1-21-12-10-9-8-6(17(19)26-14(9)16(23-3)15(12)22-2)4-7-11(25-5-24-7)13(8)27-18(10)20/h4H,5H2,1-3H3
4.3 InChlKey
QQLURXJDJDJYQV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C3=C1C(=O)OC4=C3C(=CC5=C4OCO5)C(=O)O2)OC)OC
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
