3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-1.7335 -0.8982 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 0.6748 2.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -2.4793 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 -0.3094 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 1.9213 -0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3046 1.4544 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6500 0.0927 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0262 0.3232 0.9647 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6080 1.5091 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 1.4260 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0983 0.9632 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 1.8956 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -0.3895 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -2.1481 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 1.4662 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -0.8190 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 0.1090 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 -3.0813 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9961 -1.7109 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 2.1435 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9036 -0.2074 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 -0.5206 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 1.2220 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 2.3493 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7734 1.4313 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 2.4299 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5115 0.7900 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 1.4566 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7471 2.9546 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 -1.1240 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9134 2.1936 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 -1.8863 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -3.1487 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -2.7283 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 -4.0777 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 -2.2719 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9883 -1.8645 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0383 -2.0841 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 9 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 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 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 18 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
4.2 InChl
InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1
4.3 InChlKey
YKJYKKNCCRKFSL-RDBSUJKOSA-N
4.4 Canonical SMILES
CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O
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
