3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
4.0351 0.3354 0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 -1.5563 -0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 0.4278 0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8275 0.9737 0.1702 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5728 -0.6752 0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 1.1928 -0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2931 2.1515 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 -0.0717 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 1.8429 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8811 -0.3652 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 0.0473 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2539 -0.4046 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 -0.2056 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2416 -1.5471 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4076 0.5545 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3436 -0.9439 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -1.0459 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 0.4003 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 -1.2462 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2570 0.1354 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 1.6048 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 3.2023 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 1.9163 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 -0.6935 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 -0.6912 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 2.4062 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 2.0323 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 1.8653 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -0.9259 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4643 0.4357 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2499 -1.9606 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -2.3941 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9023 -1.1956 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3183 0.9807 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3905 1.4003 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3804 0.0587 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7207 -1.8202 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0609 -0.1755 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3698 -1.2580 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4193 -1.5348 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 1.0629 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8116 -1.8927 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1033 0.5837 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 19 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(pyridin-4-ylmethylamino)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-9-6-13(11-18)17-10-12-4-7-16-8-5-12/h4-5,7-8,13,17H,6,9-11H2,1-3H3
4.3 InChlKey
JPUYCBRZVLMKIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(C1)NCC2=CC=NC=C2
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
