3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-2.7782 1.7317 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 -0.0610 -0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -1.3940 -0.1118 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.9079 -0.4105 0.5551 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1190 -1.9108 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 -0.0915 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -2.3340 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9199 -0.1198 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 -1.4015 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 0.4107 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 -0.4193 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 0.8991 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 -0.8320 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 2.6322 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 1.8134 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2133 0.0824 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1812 1.4051 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0446 -2.1685 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1240 -2.4778 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 0.3143 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0076 0.6447 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6314 -3.3737 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 -2.2283 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 -0.7352 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6824 0.9268 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9045 -0.3304 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.1681 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 -2.4039 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 1.2313 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -1.8592 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 2.5562 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 3.6498 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7357 2.4208 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 2.8425 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 -0.2354 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9167 2.1169 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 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
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 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 17 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-benzyl-3-methylpyrrolidine-3-carboxylate
4.2 InChl
InChI=1S/C14H19NO2/c1-14(13(16)17-2)8-9-15(11-14)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
4.3 InChlKey
HLVDSYQLKFDBGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCN(C1)CC2=CC=CC=C2)C(=O)OC
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
