3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
-0.7553 -0.2842 0.3200 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6874 -0.3813 0.3406 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8384 0.6870 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4958 0.1331 -0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2262 -1.6114 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 2.0713 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 0.7060 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 0.2677 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 -0.2622 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -0.0597 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 -2.6778 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6984 -0.0152 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 1.4266 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 1.2135 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0870 -1.9229 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -1.7358 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 2.7361 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 2.0349 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 2.5942 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 1.3318 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 -0.2392 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4961 1.2334 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 1.0912 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7566 0.0172 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -0.5709 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 -1.2168 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 0.4857 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 -0.3880 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 -0.6190 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 -0.3874 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6809 -2.6556 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 -2.6363 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 -3.6671 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6238 -0.3445 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 1.0617 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 -0.5172 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 2.0475 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 1.7800 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 1.6236 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 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 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N'-tert-butyl-1-N,1-N'-diethyl-1-N-methylethane-1,1-diamine
4.2 InChl
InChI=1S/C11H26N2/c1-8-12(7)10(3)13(9-2)11(4,5)6/h10H,8-9H2,1-7H3
4.3 InChlKey
IPCQDAGMCFMVPA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C)C(C)N(CC)C(C)(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
