3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
0.3229 -0.3863 0.6522 N 0 0 1 0 0 0 0 0 0 0 0 0
4.9261 0.2308 -1.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -1.9589 -0.2078 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7224 -1.3509 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8371 -0.9119 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7138 0.2357 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 0.6817 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 1.6137 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 1.7148 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 2.1234 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 2.6819 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 -1.0661 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 -2.7968 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 -0.0806 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9654 -0.7305 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7223 -2.6467 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4844 -0.8829 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3062 -2.1538 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 -1.4218 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 -0.5289 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 0.2652 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7467 0.0380 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 1.2841 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5828 0.2362 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 2.3495 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 1.5820 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5022 2.3298 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 1.2424 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1398 1.3905 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 2.9625 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 3.2532 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5008 3.4171 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 -1.5222 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -1.8718 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 -3.2809 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -3.5840 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 -2.1845 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2129 0.3691 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 0.7388 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 -1.5389 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3773 -1.1752 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5673 0.6346 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7885 -0.2531 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
2 43 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
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 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
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S)-3-methylazecan-1-yl]propan-1-amine
4.2 InChl
InChI=1S/C13H28N2/c1-13-8-5-3-2-4-6-10-15(12-13)11-7-9-14/h13H,2-12,14H2,1H3/t13-/m0/s1
4.3 InChlKey
PPPRFIZNQYJYBX-ZDUSSCGKSA-N
4.4 Canonical SMILES
C[C@H]1CCCCCCCN(C1)CCCN
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
