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
1.5733 1.3281 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 -1.3282 -0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1605 1.2220 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 -1.2220 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 2.4267 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -2.4268 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 1.2221 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 -1.2219 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9297 2.4268 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 -2.4266 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 2.0797 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 0.6970 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 -2.0800 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 -0.6968 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 3.3779 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -3.3780 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7160 1.2460 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 -1.2458 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 3.3647 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 -3.3646 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 3.1470 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7808 1.9751 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 1.8270 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 1.5375 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 0.3044 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 0.1133 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2217 -3.1473 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 -1.9754 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 -1.8274 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5373 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 -0.3044 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 -0.1134 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 11 2 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N,1-N,8-N,8-N-tetramethylnaphthalene-1,8-diamine
4.2 InChl
InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3
4.3 InChlKey
GJFNRSDCSTVPCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C
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
