3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-2.5562 0.2714 -0.1439 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 0.5127 0.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -1.2442 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 0.0158 -0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4580 -0.0523 0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 0.4226 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 0.1698 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 0.2689 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 1.5965 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 0.0900 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1904 -0.1439 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 0.4946 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -2.4019 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 -0.2826 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 1.4273 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 -0.8254 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 0.8967 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 -0.4637 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 1.2671 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 1.4431 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 1.5663 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 2.5908 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7598 0.6863 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 1.0751 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 -0.6674 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1092 -1.1321 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1827 0.6045 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7694 0.6216 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3940 -0.4614 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3431 1.3217 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 -2.5167 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 -3.2757 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 -2.3780 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4932 -0.7645 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2233 -0.2604 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 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
4. 国际命名与标识
4.1 IUPAC Name
N'-[3-[dimethoxy(methyl)silyl]propyl]ethane-1,2-diamine
4.2 InChl
InChI=1S/C8H22N2O2Si/c1-11-13(3,12-2)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3
4.3 InChlKey
MQWFLKHKWJMCEN-UHFFFAOYSA-N
4.4 Canonical SMILES
CO[Si](C)(CCCNCCN)OC
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
