3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-7.5840 -0.2875 0.1704 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.3992 2.2029 0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 -0.1153 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 -0.1816 0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6251 0.0246 -0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 -1.2102 -0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 -1.3374 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2457 1.1227 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 -0.1281 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 1.0530 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 -1.3222 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 -2.1629 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 1.9356 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 1.0400 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 -1.3353 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 -0.1541 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 -0.0034 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6964 1.1623 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 1.0840 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7186 -0.1398 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 -1.2471 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7113 -1.9262 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 -1.0894 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 1.7135 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3031 0.8956 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 2.0100 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 -2.2730 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 -1.5901 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5522 -2.4822 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0450 -3.0610 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5668 1.3624 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 2.2346 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7747 2.8454 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 -2.2708 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 2.0126 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 2.1102 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6338 1.9848 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 -2.2314 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 35 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5-bromopyridin-2-yl)diazenyl]-5-(diethylamino)phenol
4.2 InChl
InChI=1S/C15H17BrN4O/c1-3-20(4-2)12-6-7-13(14(21)9-12)18-19-15-8-5-11(16)10-17-15/h5-10,21H,3-4H2,1-2H3
4.3 InChlKey
HNVCXDAVEHOIBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)Br)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
