3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
3.9023 2.2313 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 0.8223 -1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6368 1.0896 -1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 -1.0335 0.3479 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.9566 -2.8217 -1.3504 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 0.1448 0.7911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3724 0.3334 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 -1.8398 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -1.3191 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 -1.1348 -0.3994 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7605 -2.6267 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 -0.2878 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 1.0707 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 0.7812 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 -0.5881 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0550 1.5500 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 0.1805 2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 1.2496 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2679 2.1982 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9733 0.3155 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 0.8269 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 0.9557 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 -2.9115 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0225 -1.6744 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 -1.4800 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 -1.8610 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 -0.7779 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -3.1946 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 -3.0946 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -1.4133 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 -3.8178 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7612 -2.3934 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 2.3944 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 -0.0525 3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4842 2.8524 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2714 1.8477 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 2.0196 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 3.1351 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 2.2986 -3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 35 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-amino-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
4.2 InChl
InChI=1S/C14H20N2O3/c1-19-13-5-3-2-4-11(13)12(8-15)16-7-6-10(9-16)14(17)18/h2-5,10,12H,6-9,15H2,1H3,(H,17,18)
4.3 InChlKey
DMSZWLDMGGTLDP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(CN)N2CCC(C2)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
