3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.3873 1.2947 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 2.0571 -1.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0973 -0.2591 -2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0755 -1.8334 0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -2.3669 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8684 3.2141 2.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5440 3.4059 0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9423 -0.4069 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 -0.8912 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9970 -1.6502 1.3473 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5193 0.0931 0.7470 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7507 1.9667 -0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 -0.7403 -0.3598 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9762 1.8605 0.2584 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8173 -1.8255 0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3307 -2.0515 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 -2.2042 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 0.1494 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 0.1856 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2424 -0.4386 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -0.8018 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4734 1.4845 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -1.5080 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0434 -0.0072 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7458 1.2597 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9412 -1.4196 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 0.0811 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 -0.6249 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 -0.6591 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7522 -0.5324 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6525 0.7598 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4660 1.3497 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7462 -1.6958 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0082 2.7549 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 -2.3654 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 -2.0730 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 -2.9740 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7337 -3.2916 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 -1.7886 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7871 -2.0604 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 -2.1339 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 0.5267 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9911 2.8608 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 -2.0089 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 0.7023 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3202 -0.9685 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7238 0.7701 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 1.4313 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3490 -0.8810 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7669 1.4110 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1335 2.7705 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9794 0.7183 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3994 1.3812 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4845 -2.5161 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2352 4.1179 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 22 2 0 0 0 0
3 30 2 0 0 0 0
4 33 1 0 0 0 0
4 54 1 0 0 0 0
5 33 2 0 0 0 0
6 34 1 0 0 0 0
6 55 1 0 0 0 0
7 34 2 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 40 1 0 0 0 0
11 20 1 0 0 0 0
11 25 2 0 0 0 0
12 22 1 0 0 0 0
12 25 1 0 0 0 0
12 43 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 49 1 0 0 0 0
14 25 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
29 46 1 0 0 0 0
31 32 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-(3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11?,12-/m0/s1
4.3 InChlKey
JSNFRYBHBVDHSG-KIYNQFGBSA-N
4.4 Canonical SMILES
C1C2CN(C(=O)N2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O
4.5 lsomeric SMILES
C1C2CN(C(=O)N2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O
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
