3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
2.0655 2.0076 -0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9841 -1.3269 -0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4207 1.9446 -0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3508 1.3048 0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 -1.1924 -0.3321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 -2.4164 -0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 -2.6827 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9158 0.2036 0.8875 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8911 0.0274 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 0.0894 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 0.3832 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 -1.3536 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9328 -0.3307 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 1.1270 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 1.0165 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 0.4997 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 -3.2434 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 -0.5464 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1785 1.7390 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3998 -0.6320 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5635 1.8466 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7847 -0.5244 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3665 0.7149 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3152 0.1636 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 1.1808 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 0.8729 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7688 -0.8362 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 -0.4013 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 1.3116 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 2.1023 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 -2.6245 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 -4.3019 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 2.6274 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 -1.6032 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3151 0.8264 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0165 2.8114 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4101 -1.4057 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4449 0.7985 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7120 -0.8327 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 0.3739 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9806 2.5978 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 41 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 17 2 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[7-oxo-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid
4.2 InChl
InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24)
4.3 InChlKey
FJYRBJKWDXVHHO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=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
