3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.5263 4.1643 -0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2421 4.2308 1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 -0.8155 -0.9087 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -2.2693 0.8800 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 -0.5993 0.8873 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 1.3802 -0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0244 1.6335 -1.7716 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8603 1.0919 0.8966 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 -2.1267 -0.0828 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6117 -2.5344 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 -0.6113 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 -2.7850 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 -2.0124 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -0.0186 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1826 0.1179 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4481 -2.7306 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 1.3682 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 1.5047 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 2.1298 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2791 -0.3557 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2981 -2.4860 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0623 -1.0783 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 0.8649 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3165 3.5757 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6232 0.6029 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 -2.2420 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 -2.5277 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 -2.2019 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -3.6302 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9897 -3.8725 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3333 -2.4641 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 -0.6012 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2655 -0.3517 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -3.6977 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8923 1.8360 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 2.0593 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0980 -2.0245 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 2.5295 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 1.5156 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1943 1.9907 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 0.5382 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 5.1389 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 42 1 0 0 0 0
2 24 2 0 0 0 0
3 13 1 0 0 0 0
3 20 2 0 0 0 0
4 16 1 0 0 0 0
4 22 2 0 0 0 0
5 22 1 0 0 0 0
5 25 2 0 0 0 0
6 23 2 0 0 0 0
6 25 1 0 0 0 0
7 23 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 25 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 21 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 26 3 0 0 0 0
26 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid
4.2 InChl
InChI=1S/C18H16N6O2/c1-2-3-12(10-4-6-11(7-5-10)17(25)26)8-13-9-21-16-14(22-13)15(19)23-18(20)24-16/h1,4-7,9,12H,3,8H2,(H,25,26)(H4,19,20,21,23,24)
4.3 InChlKey
YDEZNQPWTMVPCH-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)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
