3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-1.8495 -0.4864 0.4004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -0.5394 -0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -0.3433 -0.4252 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6292 -0.3654 0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7372 0.9444 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 0.9232 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 2.2167 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 2.1883 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7730 -1.7061 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 -0.4967 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 -1.7591 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 -0.5761 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 -1.1869 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 -1.2091 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 1.0086 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 0.9280 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6784 0.9471 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 0.9559 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 2.3439 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5503 3.0883 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 2.2614 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 3.0698 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 -2.5830 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7483 -1.9341 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 -1.5926 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9239 -0.7814 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 -1.2020 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 0.4990 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 -1.6262 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3602 -2.6228 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6515 -2.0252 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8842 -0.8797 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -1.2803 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2994 0.4133 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine
4.2 InChl
InChI=1S/C10H22N2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
4.3 InChlKey
DVDGHRQOLYEZAE-UWVGGRQHSA-N
4.4 Canonical SMILES
CN(C)C1CCCCC1N(C)C
4.5 lsomeric SMILES
CN(C)[C@H]1CCCC[C@@H]1N(C)C
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
