3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-2.3431 1.7140 0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 0.6768 -1.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 -2.2741 -1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 3.1009 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 -1.9980 -0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 -0.1223 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 -2.7056 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 0.5040 0.1113 N 0 0 1 0 0 0 0 0 0 0 0 0
2.8844 -0.1726 -0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8278 -0.1824 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 1.3791 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 0.5047 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 1.2321 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 0.9398 0.2277 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2665 1.8824 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8743 -0.0524 -0.7957 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4937 -1.5594 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9944 -0.9564 -0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5657 -1.9107 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 0.3346 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 0.4097 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 -1.1773 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 1.6664 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5688 2.2868 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5149 -0.2423 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 1.0801 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 2.0214 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 0.5778 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8308 0.3918 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0737 -0.6867 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4427 -1.5360 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 -1.3566 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 -2.5760 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 2.2304 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7030 0.0278 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 -3.1892 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 0.4708 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 -3.2057 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 34 1 0 0 0 0
2 16 1 0 0 0 0
2 35 1 0 0 0 0
3 17 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 17 2 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
7 19 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C11H19NO7/c13-5-8(15)10(17)9(16)7(14)4-12-3-1-2-6(12)11(18)19/h6,8-10,13,15-17H,1-5H2,(H,18,19)/t6-,8+,9+,10+/m0/s1
4.3 InChlKey
QQBMYMKLRZUCDK-JZKKDOLYSA-N
4.4 Canonical SMILES
C1CC(N(C1)CC(=O)C(C(C(CO)O)O)O)C(=O)O
4.5 lsomeric SMILES
C1C[C@H](N(C1)CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C(=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
