3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-4.5565 0.1268 -0.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1851 -0.7010 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 -4.0496 1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3155 2.1389 -1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 -4.4206 1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3272 0.7392 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 1.9752 1.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 3.6615 1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 3.5001 1.7695 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 1.0934 -1.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1415 -0.2797 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 1.5327 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 2.1358 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 -1.1457 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 -0.7121 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -2.4105 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 1.3365 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -1.9710 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 -2.8279 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 2.8674 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 2.5669 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3014 -3.2994 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -1.5321 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -2.7644 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -0.9346 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 4.6107 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 0.2513 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4996 -1.5547 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 0.8169 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -0.9889 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 0.1968 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2269 0.0422 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 1.0084 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 0.9522 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 2.5890 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 -2.2767 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 2.8862 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 2.2430 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -3.3931 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 4.3281 2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3742 4.5924 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0325 5.6049 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 -4.5624 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 0.7361 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2618 -2.4767 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4406 -1.5249 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 2.2615 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1611 0.6130 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8550 0.0063 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4702 -0.9518 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 43 1 0 0 0 0
4 17 2 0 0 0 0
5 22 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 29 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 46 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C23H18N2O7/c1-25-10-12(9-24-25)13-6-20(29)31-19-8-16(28)22-15(27)7-18(32-23(22)21(13)19)11-3-4-17(30-2)14(26)5-11/h3-5,7-10,13,26,28H,6H2,1-2H3
4.3 InChlKey
ZLYFGFWTIYCNGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2CC(=O)OC3=C2C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC(=C(C=C5)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
