3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
6.6513 0.5080 0.1558 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2019 0.0418 0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0595 1.7304 -0.5230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0737 0.2678 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 -1.0523 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 0.0962 -0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 1.2630 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 -2.3901 -0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8450 -3.1513 -0.4249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 0.0837 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1293 0.1872 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0642 -1.1333 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.1498 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 0.3844 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 0.9439 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 -0.4711 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 1.2004 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 1.0425 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -0.3725 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 1.2668 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -2.3383 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7828 0.9019 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2233 -0.8516 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8310 1.2622 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9671 0.5797 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5322 -0.1491 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 1.4587 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3318 -1.0636 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 2.1686 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 1.6309 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7693 -0.8986 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 -0.7930 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 1.9634 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1102 1.7838 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9136 -2.6291 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8467 -0.7313 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8675 -1.7860 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3153 -0.8338 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7845 1.9325 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9767 0.6144 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0186 -0.8172 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 13 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
4.2 InChl
InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
4.3 InChlKey
DYIRSNMPIZZNBK-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=CN=C(N3C2=NN=C3)NCC4=CC=CO4
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
