3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-3.2178 -0.1144 -1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 4.2425 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 3.7863 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3142 -0.3673 -2.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7643 -4.3473 0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 -3.7356 0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 0.1890 -1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9490 0.1983 1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 0.5735 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -0.5221 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6593 0.3410 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0811 -0.3724 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8759 -1.8281 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1355 -0.9801 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 -2.0567 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 1.8946 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5379 1.4366 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 2.9711 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 2.7425 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 -0.2954 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -0.2841 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 -3.4186 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 -0.1327 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 -0.0460 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2861 0.1252 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 -2.6522 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 -1.1609 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 2.1173 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6132 1.2667 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -0.3485 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6156 -0.0820 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 4.8601 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 3.4390 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1189 -5.2620 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7468 0.3041 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 32 1 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 21 2 0 0 0 0
5 22 1 0 0 0 0
5 34 1 0 0 0 0
6 22 2 0 0 0 0
7 25 1 0 0 0 0
7 35 1 0 0 0 0
8 25 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 22 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
20 23 1 0 0 0 0
20 30 1 0 0 0 0
23 24 2 0 0 0 0
23 31 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3-carboxy-6,7-dihydroxynaphthalen-1-yl)-6-oxopyran-2-carboxylic acid
4.2 InChl
InChI=1S/C17H10O8/c18-12-5-7-3-8(15(20)21)4-11(10(7)6-13(12)19)9-1-2-14(16(22)23)25-17(9)24/h1-6,18-19H,(H,20,21)(H,22,23)
4.3 InChlKey
IGGWJZYKGXVCQF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C(=O)OC(=C1)C(=O)O)C2=C3C=C(C(=CC3=CC(=C2)C(=O)O)O)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
