3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-3.6970 -0.0840 0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 0.5657 -1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -1.7006 -0.0359 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7587 -1.1768 0.1616 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 -1.5213 -0.4551 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1523 -3.0015 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6678 -0.7687 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -3.0109 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 -1.3442 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4943 0.0054 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -0.1619 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6447 0.9308 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 0.0954 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 1.1407 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1381 0.6655 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 0.8441 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9568 2.2919 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 1.3458 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 2.3911 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 2.4935 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 -1.2866 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 -3.4788 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -3.5573 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 0.1846 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4824 -0.5688 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 -3.1269 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 -3.8310 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 -2.0965 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 -1.3560 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 -1.6735 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8207 -0.7918 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 1.0761 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0546 1.2341 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 0.9564 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3651 -0.3971 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2656 -0.1478 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5710 1.5946 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 0.9854 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7013 3.0971 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 2.3718 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2830 2.5192 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7142 1.4258 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 3.2847 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8949 3.4671 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
4.2 InChl
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-9-10-18(12-14)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,17,19)/t14-/m1/s1
4.3 InChlKey
PHOIDJGLYWEUEK-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CCN(C1)CC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H]1CCN(C1)CC2=CC=CC=C2
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
