3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
0.9790 0.8996 -0.1123 N 0 0 1 0 0 0 0 0 0 0 0 0
4.5310 -2.1363 -0.9439 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4448 0.9732 -0.3436 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1003 2.0584 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 3.4156 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3364 2.2124 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9347 3.2896 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1657 -0.3477 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3321 -0.0768 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 -0.9437 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 -0.9675 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 -0.1907 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7928 -2.1467 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 -2.6969 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 -0.2865 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6657 -0.3993 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1879 -1.6138 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 0.7054 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5489 -1.7239 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8622 0.5952 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3859 -0.6195 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6123 1.2636 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1667 2.1485 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 1.7859 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 3.7932 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8611 4.1397 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7312 2.1784 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 2.5321 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7392 3.0450 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4495 4.2516 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 0.1937 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7684 -1.0727 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 -0.4992 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9335 -0.5436 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7779 -2.6393 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0112 -3.6343 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 -2.4837 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1076 1.6589 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 -2.6696 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5143 1.4550 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4456 -0.7051 0.6323 H 0 0 0 0 0 0 0 0 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 11 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 2 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 3 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S)-1-(3-phenylprop-2-ynyl)piperidin-2-yl]pyridine
4.2 InChl
InChI=1S/C19H20N2/c1-2-8-17(9-3-1)10-7-15-21-14-5-4-12-19(21)18-11-6-13-20-16-18/h1-3,6,8-9,11,13,16,19H,4-5,12,14-15H2/t19-/m0/s1
4.3 InChlKey
VXZCEWJRUHZDHY-IBGZPJMESA-N
4.4 Canonical SMILES
C1CCN([C@@H](C1)C2=CN=CC=C2)CC#CC3=CC=CC=C3
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
