3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
3.5361 3.0183 1.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 -3.0448 1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2740 1.3256 -0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 -1.4415 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 -1.4721 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8194 0.5680 0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 2.6409 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9025 -1.5061 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 0.6393 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1157 -0.7285 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 1.4524 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 -1.5220 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 0.6112 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 -0.7851 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 1.8480 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 -1.9054 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 1.8471 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 -1.9058 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 1.2223 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 2.6350 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9291 -2.6703 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 2.6340 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 -2.6706 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3634 3.0279 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 -3.0530 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7049 -0.7647 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 1.5472 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 -1.6125 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 1.5492 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 -1.6163 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 2.9399 -2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 -2.9683 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 3.6406 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 -3.6490 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6021 3.0744 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 3.1429 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7849 -1.0184 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8635 -2.5160 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3074 3.5563 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 -3.5682 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 39 1 0 0 0 0
2 21 1 0 0 0 0
2 40 1 0 0 0 0
3 9 2 0 0 0 0
3 13 1 0 0 0 0
4 10 2 0 0 0 0
4 14 1 0 0 0 0
5 14 2 0 0 0 0
5 26 1 0 0 0 0
6 19 1 0 0 0 0
6 26 2 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 26 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 22 2 0 0 0 0
17 29 1 0 0 0 0
18 23 2 0 0 0 0
18 30 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
23 25 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
25 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol
4.2 InChl
InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
4.3 InChlKey
UJIAQDJKSXQLIT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)C2=NC3=C(N=C(N=C3N=C2C4=CC(=CC=C4)O)N)N
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
