3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
4.8829 0.5442 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -0.3423 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 2.2133 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 -0.1633 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 1.0916 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 -1.3853 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 1.3199 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -1.9770 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 -1.9764 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 1.4307 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5777 1.4294 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 -3.1569 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7841 -3.1563 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 1.6510 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9551 1.6498 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 -3.7464 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6438 1.7606 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 0.7790 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 2.0343 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 -1.5307 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 -1.5296 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 1.3481 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 1.3458 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 -3.6163 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0747 -3.6155 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 1.7371 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4913 1.7350 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 -4.6649 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 1.9319 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 2.9418 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 4 2 0 0 0 0
2 18 1 0 0 0 0
3 5 2 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2,3-diphenylpyrazine
4.2 InChl
InChI=1S/C16H11ClN2/c17-14-11-18-15(12-7-3-1-4-8-12)16(19-14)13-9-5-2-6-10-13/h1-11H
4.3 InChlKey
VUGNCPVAXWZTOL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC=C(N=C2C3=CC=CC=C3)Cl
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
