3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
1.0823 1.6328 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 1.3546 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7820 0.7625 -0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 -1.5337 0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 -0.7248 -0.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9346 0.6848 0.1404 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2981 0.6476 -0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6605 -0.8331 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 -1.1056 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 -0.6080 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 0.6540 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 -1.4094 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 1.1144 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 -0.9491 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 0.3128 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0176 -0.8546 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 0.9531 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2772 1.1120 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 -1.1564 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 -1.0648 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 -2.4750 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 -0.7446 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2698 -2.1993 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 1.3961 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1060 1.2744 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 1.2854 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5312 -2.3933 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 2.0977 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -1.5828 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2151 0.0806 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 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 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S)-2-[(4-hydroxyphenyl)methyl]pyrrolidine-3,4-diol
4.2 InChl
InChI=1S/C11H15NO3/c13-8-3-1-7(2-4-8)5-9-11(15)10(14)6-12-9/h1-4,9-15H,5-6H2/t9-,10-,11-/m0/s1
4.3 InChlKey
ZARKFWPNFBXGGM-DCAQKATOSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H]([C@@H](N1)CC2=CC=C(C=C2)O)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
