3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-3.7356 1.6647 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9440 -0.2160 1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 -1.4871 -0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 -0.0868 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 -0.3238 0.1216 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0096 0.6626 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 1.3045 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 -1.1807 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5735 -1.6689 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 -0.1280 -0.6623 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3554 1.5447 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 -0.9363 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 0.4508 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 0.4004 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 -0.1320 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 -0.2548 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 0.9628 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 1.5659 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7411 1.4140 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 2.0874 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 -2.1654 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2065 -1.2238 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -1.8822 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2336 -2.4964 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6499 -0.1450 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 2.5193 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4789 1.5833 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9440 -1.0418 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 -1.6992 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 0.6174 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 0.5066 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 -2.1774 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 2.0300 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 14 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyclohexylpyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)
4.3 InChlKey
XRZWVSXEDRYQGC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C2CC(NC2)C(=O)O
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
