3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
1.5222 0.5751 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 -1.7576 -0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6344 -1.4605 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 0.3660 0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 -0.2791 0.4586 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9689 0.8957 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 1.9463 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 1.7731 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 -1.2383 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4863 -0.2739 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 0.0019 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 -1.1343 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 1.1038 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 -0.5182 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -0.8305 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8793 1.2811 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 0.6544 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 1.7227 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 2.9605 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 2.0223 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 2.3716 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7695 -2.0710 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5621 -0.7361 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 -0.8393 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 -1.4003 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 -2.0628 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 1.9420 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 1.5117 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8630 0.7406 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -1.4593 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 -0.7086 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 0.2150 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0115 -2.3661 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
4.3 InChlKey
BFFLLBPMZCIGRM-QMMMGPOBSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1CO
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1CO
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
