3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
1.5044 -0.1608 -0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 -1.2973 0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8772 -0.3455 0.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3743 -1.0778 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 0.8192 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 -0.8045 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 0.3700 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 0.1864 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 0.9558 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5072 1.5129 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6344 0.4975 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 -0.6559 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7268 0.0388 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 -1.4723 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 -1.9400 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3225 0.4537 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 1.5668 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 -0.9709 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -1.7659 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 -0.4195 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 1.1543 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 0.8788 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 -0.3225 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 0.8516 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 2.0227 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 2.2729 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 2.0320 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 -2.0625 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5247 0.9905 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9080 0.1058 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 -0.2994 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0232 -1.4013 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
2 28 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
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 10 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 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 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 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(pyrrolidin-1-ylmethyl)piperidine
4.2 InChl
InChI=1S/C10H20N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h10-11H,1-9H2
4.3 InChlKey
GJJCBYJAVZCDCB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCNC(C1)CN2CCCC2
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
