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
4.1384 0.1282 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 -0.6302 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 0.4785 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7196 1.2832 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0122 -0.8357 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 -0.0628 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 -0.1886 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 -0.1258 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6585 2.5113 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -2.0258 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 -0.3776 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6666 -0.3147 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0163 -0.4396 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3785 0.2893 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 0.1632 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0702 0.2261 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4510 -0.0262 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4523 0.0367 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1426 -0.0895 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 1.4950 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7676 1.0841 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -1.1839 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9696 -0.3650 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -0.1534 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 -0.0190 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1760 2.3390 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 2.7863 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 3.3634 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7240 -1.7114 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3523 -2.5657 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 -2.7248 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 -0.4781 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1347 -0.3610 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 0.2118 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5414 0.3240 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9886 -0.1243 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9909 -0.0124 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2185 -0.2369 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 3 2 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 12 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-diethyl-4-phenyldiazenylaniline
4.2 InChl
InChI=1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
4.3 InChlKey
SJJISKLXUJVZOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC=C(C=C1)N=NC2=CC=CC=C2
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
