3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.4842 -0.4828 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -0.0946 0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 3.0837 -0.3012 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 0.7455 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3697 0.6689 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 0.3797 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 -0.7072 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 -1.1008 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 2.2079 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -1.4529 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8941 -2.0485 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -0.0201 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4816 0.2991 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7080 -0.8943 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -0.5835 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 1.1517 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 1.2612 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 0.8407 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 0.8386 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 -1.3308 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4621 -0.5624 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 -1.1438 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 -1.5210 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 2.5811 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 2.3763 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 -2.2829 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5232 -0.8176 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 -2.9063 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -2.4637 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 -0.3521 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8459 0.9869 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8651 1.3205 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 0.1749 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 -0.7933 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 -1.9549 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 -1.6334 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 -0.2562 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 3.1916 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 4.0205 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 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
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1-morpholin-4-ylcycloheptyl)methanamine
4.2 InChl
InChI=1S/C12H24N2O/c13-11-12(5-3-1-2-4-6-12)14-7-9-15-10-8-14/h1-11,13H2
4.3 InChlKey
ZPRFTDXBLRVQJG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCCC(CC1)(CN)N2CCOCC2
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
