3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.7974 -1.3653 0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0626 -3.2443 1.2423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 1.9727 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 -1.7283 0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 -0.3815 -0.3910 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0718 0.6218 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 -0.4125 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -1.1566 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 2.4138 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 2.9651 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 -2.5076 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 -2.5569 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 3.9187 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 4.2805 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 -2.1996 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 -1.7742 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1054 -0.7525 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 0.3179 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6976 -0.8851 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 1.2677 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6242 0.0649 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9526 1.1413 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 -0.0873 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 0.5601 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 0.3600 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 0.5930 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 -0.9331 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6114 -1.2261 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -0.6029 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 2.1989 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 1.9853 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5434 2.9343 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 2.8334 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 -3.5274 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 -2.0432 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5716 -3.0686 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 -3.1416 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3465 4.1851 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 4.4542 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 4.7170 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 5.0120 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -1.8707 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 -2.7546 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 0.4278 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4473 -1.7183 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6095 2.1065 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0894 -0.0330 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6737 1.8812 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C18H26N2O2/c21-18(22-15-16-8-2-1-3-9-16)20-13-5-4-10-17(20)14-19-11-6-7-12-19/h1-3,8-9,17H,4-7,10-15H2
4.3 InChlKey
SSEKKSJFODDION-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C(C1)CN2CCCC2)C(=O)OCC3=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
