3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
1.9078 1.4394 -0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 -2.6374 -0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 -0.9994 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 3.1805 -0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 0.7960 2.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 -3.0298 -0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9905 -0.7279 -1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -0.2805 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1093 -1.5300 0.7163 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 1.3482 0.1955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3090 2.3110 -1.2101 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 -0.7589 -0.0123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2626 -1.3974 0.1245 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3515 -0.4908 -0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8881 0.6950 0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2163 0.9363 0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2172 1.8834 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 1.3425 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -2.6015 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 2.1066 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1439 1.5471 -0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7349 -3.2404 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 0.1080 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -0.7841 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 -1.6313 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 -0.5004 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 0.7418 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 0.9663 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2515 -1.3127 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2497 1.5790 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0635 1.9428 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 1.8565 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -3.0181 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 -0.9947 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3459 3.1592 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 2.0592 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 3.4395 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 1.5956 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 -3.8967 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 -3.8279 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 -2.4749 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 3.2904 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5925 1.9840 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 -1.6542 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 23 1 0 0 0 0
7 44 1 0 0 0 0
8 23 2 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 32 1 0 0 0 0
11 21 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
4.2 InChl
InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1
4.3 InChlKey
YTTRPBWEMMPYSW-HRRFRDKFSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)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
