3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-7.1337 1.1068 1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 0.7935 2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3109 1.4850 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6039 1.9574 -1.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8645 -3.8082 -1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2453 -3.6340 0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 1.3282 -0.3478 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.6247 -0.9871 -1.7576 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 1.4039 -0.9756 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2362 -2.1995 -0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4629 -1.0897 1.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7821 0.7909 0.2690 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8478 -3.3515 0.7823 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 1.2647 -1.1900 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0600 0.2279 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 0.9523 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8046 0.1478 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5756 -1.0163 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3631 2.6328 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8477 0.1317 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 1.2704 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1463 -2.2201 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 1.7397 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 0.6681 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1627 0.6279 0.6640 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3838 1.0042 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -0.8443 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 1.6067 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 0.5351 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7203 0.8641 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4954 -1.6774 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0148 1.4135 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8961 -3.1247 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7248 2.2357 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7546 0.6221 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 0.0089 -2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 -0.1213 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 1.4774 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4842 -1.8586 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7648 3.4283 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 2.6266 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4125 2.9098 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5325 1.8357 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1806 -1.1630 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7979 2.2173 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 0.2890 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2782 1.1125 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5971 -0.8971 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9381 -1.3203 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 2.0136 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 0.0587 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 0.7717 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 -1.2450 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4702 -1.6673 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6798 -4.2284 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5543 -3.3468 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8587 2.0072 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 -4.7424 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 30 2 0 0 0 0
3 32 1 0 0 0 0
3 57 1 0 0 0 0
4 32 2 0 0 0 0
5 33 1 0 0 0 0
5 58 1 0 0 0 0
6 33 2 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 39 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 43 1 0 0 0 0
10 18 1 0 0 0 0
10 22 2 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
11 44 1 0 0 0 0
12 25 1 0 0 0 0
12 30 1 0 0 0 0
12 52 1 0 0 0 0
13 22 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
24 29 2 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 32 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
4.3 InChlKey
ZNOVTXRBGFNYRX-STQMWFEESA-N
4.4 Canonical SMILES
CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
4.5 lsomeric SMILES
CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)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
