3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
2.5981 -0.6063 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 2.4279 1.0842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0018 -1.7575 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5137 -1.9728 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 -0.6805 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9111 -1.8728 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 -1.7177 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 0.2398 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8674 0.6342 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 -2.4799 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 1.6656 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 1.5727 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 1.5910 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 2.9564 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5239 -2.7064 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2116 -1.4872 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -1.0103 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6602 -0.5699 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2482 -2.3205 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 -2.5731 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0745 -1.3484 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -0.2579 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 0.4351 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 -0.7939 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 0.7440 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 -1.6439 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -3.1511 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 -3.0668 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 1.4123 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7558 2.0843 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 2.2960 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9832 1.8657 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7648 0.6022 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 3.1030 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 2.9675 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0338 3.8015 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 3.3322 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 2.6130 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 2 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 13 1 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine
4.2 InChl
InChI=1S/C12H24N2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7,14H,4,6,8-10,13H2,1-3H3/b12-7+
4.3 InChlKey
JCIITWXLJRJGNM-KPKJPENVSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCNCCN)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CNCCN)/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
