3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
5.9953 0.7624 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 0.6796 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -1.8865 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4748 -1.0336 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8635 1.3328 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 -2.7735 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 2.8181 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 -0.1716 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -0.3942 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -0.0948 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 0.4537 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -1.6624 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5275 1.4904 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 0.0503 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6161 0.0495 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 0.3385 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9809 0.3379 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 0.4823 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 0.0565 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 -0.0587 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 -0.0599 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 0.4497 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 0.4473 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -3.6895 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 -2.6866 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 3.5672 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 2.9866 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2906 0.6164 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0061 -1.1203 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3033 0.8273 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 31 1 0 0 0 0
2 9 2 0 0 0 0
2 11 1 0 0 0 0
3 12 2 0 0 0 0
3 13 1 0 0 0 0
4 13 2 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 20 2 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4,7-triaminopteridin-6-yl)phenol
4.2 InChl
InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)
4.3 InChlKey
QNJVMSASTUDLGC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=NC3=C(N=C(N=C3N=C2N)N)N)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
