3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
3.4928 0.6793 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3566 0.6003 -0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 -2.6336 0.5678 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 0.5918 0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1332 -0.1460 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 -0.0606 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 -0.1676 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9505 -1.2983 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 1.8998 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -1.3626 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1521 1.3422 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 -0.3649 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -0.2741 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 2.2615 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 2.9966 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -2.5081 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 -1.5559 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5733 1.6237 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5150 -1.1688 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 0.3519 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2677 0.5477 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 -1.0528 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -0.1885 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4436 1.0428 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.8097 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 1.8026 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -2.2566 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1451 1.5201 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7228 2.3224 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3206 0.7798 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 0.6420 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 3.1978 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5737 1.4676 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 2.3616 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7425 3.9537 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 2.7382 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 3.1243 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4426 -3.3904 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 -1.6820 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2S)-N-methyl-5-(5-propan-2-yloxypyridin-3-yl)pent-4-en-2-amine
4.2 InChl
InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1
4.3 InChlKey
RPCVIAXDAUMJJP-PZBABLGHSA-N
4.4 Canonical SMILES
CC(C)OC1=CN=CC(=C1)C=CCC(C)NC
4.5 lsomeric SMILES
C[C@@H](C/C=C/C1=CC(=CN=C1)OC(C)C)NC
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
