3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-3.2110 1.7510 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 -1.4916 -0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 -1.0210 0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5228 -3.0740 -0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0964 -1.6167 0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 0.6381 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0088 -0.8088 -0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6451 1.8576 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2970 0.8958 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1686 1.6581 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9568 3.2993 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8202 -0.5157 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 -0.6622 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 0.4801 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8472 -1.9275 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 0.3568 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 -0.9042 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -2.0445 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 0.0628 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -0.4279 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0279 0.5566 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7698 1.6952 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6843 -0.6605 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1350 1.5831 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7015 0.3199 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0330 1.1610 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3883 0.9217 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 2.3519 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2499 1.8220 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9599 0.6519 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 3.5054 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0344 3.4928 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 4.0203 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 1.2607 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0473 -3.0213 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 -3.8383 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 0.7818 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 0.5574 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 1.5705 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2995 2.6741 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 -1.6121 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7366 2.4568 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7624 0.1787 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 20 2 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 39 1 0 0 0 0
7 23 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-pyridin-3-ylacetamide
4.2 InChl
InChI=1S/C18H18N2O5/c1-18(2)8-14(22)17-13(21)6-12(7-15(17)25-18)24-10-16(23)20-11-4-3-5-19-9-11/h3-7,9,21H,8,10H2,1-2H3,(H,20,23)
4.3 InChlKey
BAFQCNNJAQPFCU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(=O)C2=C(C=C(C=C2O1)OCC(=O)NC3=CN=CC=C3)O)C
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
