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
-1.7784 -1.8321 -0.0107 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 0.5965 2.2417 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3080 0.7956 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 0.1943 -0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -3.8086 0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 -2.3387 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -4.5666 0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 3.2343 -0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4048 2.5209 -0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0588 1.0519 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 -0.6984 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2235 -0.1800 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3431 1.7511 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 0.0939 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 0.6500 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 -0.0800 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 -1.4400 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4335 0.4711 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -2.4858 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 0.7924 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 0.6812 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 2.0778 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 1.3238 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 1.2128 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 1.5341 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -3.6301 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3323 2.0786 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 0.4135 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3312 1.8025 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 -1.1712 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -1.4833 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1540 2.4753 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7729 2.2967 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 -0.5858 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6470 0.8077 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 0.4361 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 -4.2578 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 1.5690 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 1.3708 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6436 -3.8965 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 19 2 0 0 0 0
6 26 1 0 0 0 0
7 26 2 0 0 0 0
8 22 3 0 0 0 0
9 27 3 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 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
23 25 2 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 27 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-cyano-2-fluorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
4.2 InChl
InChI=1S/C18H13FN6OS/c19-14-7-11(8-20)1-2-12(14)15-13(9-21)18(25-3-5-26-6-4-25)27-16(15)17-22-10-23-24-17/h1-2,7,10H,3-6H2,(H,22,23,24)
4.3 InChlKey
MUENOTXSRZEFJV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=C(C(=C(S2)C3=NC=NN3)C4=C(C=C(C=C4)C#N)F)C#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
