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
-2.3641 0.9668 1.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 1.5725 -1.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 0.3080 -0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -1.3381 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -0.5944 -0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2007 0.8309 0.3060 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5475 0.9870 -0.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0754 -0.4374 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -1.2064 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 -0.8020 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 -1.5818 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 0.3445 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -1.2074 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 0.7192 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 -0.0568 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 1.4953 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 -0.6272 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 1.5719 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2431 1.6146 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0162 -0.5726 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 -0.6907 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 -1.5082 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 -2.3030 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -0.9914 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 1.1248 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 1.0097 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 -2.4783 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 0.9543 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 -1.8155 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 1.6231 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 2.3787 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 1.6346 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 1.3956 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 25 1 0 0 0 0
2 7 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S)-2-[(4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
4.2 InChl
InChI=1S/C12H17NO3/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10/h2-5,10-15H,6-7H2,1H3/t10-,11+,12+/m1/s1
4.3 InChlKey
UMWAPBCLJQSOJX-WOPDTQHZSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC2C(C(CN2)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H](CN2)O)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
