3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-6.8111 -0.5475 -2.0772 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8305 -0.0209 -0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -0.1014 -0.3818 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 0.1924 0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 0.1133 0.4327 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -0.0411 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7262 -1.2192 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7257 1.1169 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 -0.0811 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 -1.2391 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 1.0968 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5983 -1.2159 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5291 1.1991 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 0.1726 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3455 1.3308 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3456 -1.0053 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 0.1330 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7383 1.3110 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7383 -1.0252 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2366 -0.1693 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -2.1350 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 2.0474 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 -2.1605 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 2.0024 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2048 -1.7442 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6426 -0.9707 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5969 -1.8947 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6030 1.8681 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0285 1.7253 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5489 0.9859 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 2.2539 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 -1.9126 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 2.2202 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 -1.9483 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 4 2 0 0 0 0
3 9 1 0 0 0 0
4 14 1 0 0 0 0
5 17 1 0 0 0 0
5 20 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 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 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-isothiocyanatophenyl)diazenyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C15H14N4S/c1-19(2)15-9-7-14(8-10-15)18-17-13-5-3-12(4-6-13)16-11-20/h3-10H,1-2H3
4.3 InChlKey
OSWZKAVBSQAVFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=C=S
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
