3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-3.1671 -2.5928 0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 -0.1016 0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 -0.0856 -0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 0.1192 -0.7749 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 0.1339 0.4114 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 1.0286 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 0.9432 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3016 -0.1529 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 -1.4005 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0846 -0.3210 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3146 -1.4844 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4492 2.2927 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2324 2.1247 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 -3.8904 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2190 3.4561 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 3.3724 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 -4.9603 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0498 -0.0342 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 1.1983 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6846 -1.2161 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7308 0.0679 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 1.2494 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 -1.1649 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 0.1852 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5824 1.4179 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6714 -0.9966 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9761 1.4692 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0650 -0.9451 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7173 0.2878 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1689 -0.4097 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8454 -2.4315 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3682 2.4044 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 -2.4973 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 2.0831 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3954 -4.0363 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 -4.0259 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 4.4278 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2066 4.2785 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0437 -4.8679 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -4.8828 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 -5.9571 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 2.1241 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 -2.1809 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4892 2.2149 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 -2.0912 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 2.3432 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 -1.9613 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4840 2.4291 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6424 -1.8650 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8024 0.3277 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 3 2 0 0 0 0
2 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 2 0 0 0 0
4 21 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-ethyl-1-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-amine
4.2 InChl
InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3
4.3 InChlKey
VKWNTWQXVLKCSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=C(C2=CC=CC=C2C=C1)N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4
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
