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
4.2017 -0.2370 0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 1.8132 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 0.3788 -0.5598 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5092 -1.1636 0.2121 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2570 -0.2137 -0.7323 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0563 -1.0446 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 0.6807 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 -2.5940 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2567 0.7150 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 0.5941 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 0.4007 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 -0.8534 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 1.3672 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2337 0.4071 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2084 -1.1452 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 1.0754 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7474 -0.1808 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 -0.8115 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 -0.7443 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -1.6806 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6050 -1.3416 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 1.7532 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 0.3875 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 -2.9997 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 -2.6525 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4297 -3.2420 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 0.1957 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2589 1.7862 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6696 -1.6116 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5532 2.3484 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9112 -0.3639 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 0.9420 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 1.0905 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -2.1224 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5686 1.8261 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6331 -0.4078 1.6277 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 18 1 0 0 0 0
5 7 1 0 0 0 0
5 10 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-4-methylpyrrolidine-3-carboxylate
4.2 InChl
InChI=1S/C14H19NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
4.3 InChlKey
KLQYKJMMAPSQCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CN(CC1C(=O)OC)CC2=CC=CC=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
