3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
0.9710 -2.1506 0.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 1.3272 1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 -2.8999 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 3.0000 1.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 0.5388 0.1021 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 -1.0973 1.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7588 -1.4212 -0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2933 -0.4936 -1.7554 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 -0.2667 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4163 -0.7896 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 -1.3981 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 0.1994 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7065 0.4439 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2622 0.6804 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 -1.5350 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -1.3943 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 -0.4170 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 -2.0231 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5330 1.5902 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 -1.3344 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 1.5136 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6677 1.9860 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -1.8821 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5044 -0.0323 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9155 2.8231 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 3.0150 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3402 2.0175 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2804 -1.0311 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9248 -2.4857 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5024 -1.8079 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 -0.0185 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 -0.2638 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 -2.8964 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 1.3873 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 -0.3109 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 -1.3217 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9906 2.0628 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1048 2.1387 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3887 0.5912 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8580 -1.0567 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 -0.0011 -3.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 3.6799 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8019 4.0198 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 23 2 0 0 0 0
4 27 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 14 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
13 21 2 0 0 0 0
13 24 1 0 0 0 0
14 22 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 33 1 0 0 0 0
19 25 2 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 27 1 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methyl-2-oxochromen-7-yl)oxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
4.2 InChl
InChI=1S/C19H16N4O4/c1-12-8-19(25)27-15-9-13(5-6-14(12)15)26-11-18(24)20-10-17-22-21-16-4-2-3-7-23(16)17/h2-9H,10-11H2,1H3,(H,20,24)
4.3 InChlKey
IUUKMYYOMAZZAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCC3=NN=C4N3C=CC=C4
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
