3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-3.4076 1.4575 1.8194 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8915 -1.4533 -0.9843 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7231 0.5822 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 0.7876 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 0.8685 0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 -1.0959 -0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 -0.7550 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 -3.0616 -0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -2.3440 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 1.1152 0.7169 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1866 1.9028 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6158 2.3278 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 3.4168 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 -0.4470 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 0.1928 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 -1.4342 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 0.9677 2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 3.7539 -2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0961 4.6822 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 -2.1035 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 -2.7244 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 -2.0410 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 -1.5523 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 -1.9002 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 -0.4180 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4761 0.3685 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 -1.1137 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6765 0.0206 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 2.1386 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3899 1.5805 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6489 2.7728 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 2.6743 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 1.4551 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 3.0511 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6515 1.1681 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 1.6663 2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3689 -0.0443 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2643 4.1429 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 2.8620 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8341 4.5069 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 5.0197 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 5.4984 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3319 4.5249 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0955 -1.6915 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0931 -2.9304 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 -2.4626 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9251 -3.5639 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 -3.2963 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 -2.7808 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4410 -0.1347 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5522 1.5274 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 28 1 0 0 0 0
4 51 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 14 2 0 0 0 0
7 22 1 0 0 0 0
8 21 1 0 0 0 0
8 22 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
16 21 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,5-difluoro-4-hydroxyanilino)-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
4.2 InChl
InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
4.3 InChlKey
DTEKTGDVSARYDS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(=O)N(C2=CN=C(N=C2N1CCC(C)C)NC3=CC(=C(C(=C3)F)O)F)C
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
