3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-6.9720 -1.8309 0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3973 0.4127 0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 0.2165 -0.5964 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 -0.1963 0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 0.3287 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 0.3000 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 1.5323 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 -0.8470 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0060 0.3845 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0334 1.4203 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1376 -0.8482 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 1.5602 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 -0.8192 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 0.2443 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 1.3925 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -0.8762 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2683 -0.6553 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -0.2245 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7082 -0.2076 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0361 0.8961 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 -1.3725 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4271 0.8687 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 -1.3998 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0707 -0.2791 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 2.4667 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 -1.8009 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 2.3253 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -1.7331 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 2.5039 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -1.7671 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9324 2.2681 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 -1.7727 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8234 1.3283 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8532 0.5147 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3606 -1.0684 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9737 0.2540 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 1.7944 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 -2.2501 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0091 1.7412 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8247 -2.2936 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1538 -0.3005 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 4 2 0 0 0 0
3 14 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 16 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 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
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
4.2 InChl
InChI=1S/C20H17N3O/c1-15(24)21-18-11-7-16(8-12-18)17-9-13-20(14-10-17)23-22-19-5-3-2-4-6-19/h2-14H,1H3,(H,21,24)
4.3 InChlKey
UFSOVVXCWYPNMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)N=NC3=CC=CC=C3
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
