3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-1.3736 2.3621 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 0.8640 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0459 -3.1350 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 1.2463 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 -1.4925 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 2.4108 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 -2.9102 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 0.3756 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 -1.0140 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 -1.1413 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 1.0070 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -1.7738 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 0.2463 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 1.1888 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 -1.6928 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 0.4807 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -0.8527 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5700 -1.9497 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 3.0979 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2834 1.0611 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 1.6215 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9112 -2.2983 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 -1.3794 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4085 -2.8198 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1368 -3.4667 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2039 4.1552 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 2.7733 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 2.9847 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2503 1.5308 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 1.7253 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 0.1067 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 -2.4472 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0704 2.2413 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 2.2162 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 0.7474 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 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
4. 国际命名与标识
4.1 IUPAC Name
2,8-dihydroxy-3,5,6-trimethoxy-7-methylnaphthalene-1,4-dione
4.2 InChl
InChI=1S/C14H14O7/c1-5-8(15)6-7(13(20-3)12(5)19-2)10(17)14(21-4)11(18)9(6)16/h15,18H,1-4H3
4.3 InChlKey
ZGDCTYMDWCIKAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C(=C1OC)OC)C(=O)C(=C(C2=O)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
