3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
6.5220 1.2669 -2.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3789 2.0074 -1.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2434 1.0716 1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2809 0.9014 2.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6352 -4.1509 -0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4426 -2.9077 -1.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 -1.6190 1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7978 -1.1999 0.8582 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2286 0.2418 -0.9431 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 0.8530 0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9994 -0.7773 0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 -0.2253 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4865 0.1271 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 -0.1797 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 -1.5968 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 -0.1539 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 1.2578 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4419 -0.9792 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 1.3113 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9054 0.5269 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 1.2652 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 1.4071 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6448 -0.6058 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 1.4104 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1166 1.3148 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6161 1.4567 -1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2693 0.7994 0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7281 -0.4326 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 1.4612 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4200 -1.7911 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8955 0.9132 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8815 -2.9739 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9028 0.5136 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3425 1.1892 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 -0.4442 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -0.6904 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -0.7297 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 -1.8030 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 -2.3915 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 1.8552 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8413 1.7448 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9180 -2.2498 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9343 0.6743 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 1.1957 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 1.4407 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8066 1.3073 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 1.5261 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 1.6997 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8112 -0.3668 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 -0.4064 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4514 0.3494 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3954 -1.3810 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6455 -0.3070 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 -1.8549 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3389 -1.8936 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6462 1.1610 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9495 -4.9193 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 29 2 0 0 0 0
3 31 1 0 0 0 0
3 56 1 0 0 0 0
4 31 2 0 0 0 0
5 32 1 0 0 0 0
5 57 1 0 0 0 0
6 32 2 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 18 1 0 0 0 0
8 23 2 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 43 1 0 0 0 0
10 27 1 0 0 0 0
10 29 1 0 0 0 0
10 51 1 0 0 0 0
11 23 1 0 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
4.3 InChlKey
ZUQBAQVRAURMCL-DOMZBBRYSA-N
4.4 Canonical SMILES
C1[C@H](CNC2=C1C(=O)NC(=N2)N)CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=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
