3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-0.8522 0.4954 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 -3.5421 0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 -0.1858 -1.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 1.0084 1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 2.7789 -1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 -0.6346 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 1.0747 1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 4.9963 -0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 -2.0295 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1218 -1.6114 -0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8464 -1.2589 -0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4467 0.1783 -0.3745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2300 -2.2571 -0.4467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6119 -1.8098 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8812 -0.3552 -0.3523 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4096 1.2110 0.2059 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9980 2.6537 -0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1271 0.1312 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 3.7105 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 -1.9670 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4147 -2.3099 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 -0.2769 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9280 -1.3449 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4252 0.2816 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 -2.3692 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -1.9310 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 -2.4856 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 1.0334 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 2.8856 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 -1.5996 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -3.4531 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 3.5663 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 3.6891 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 -1.0082 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5803 1.1764 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 3.6902 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3057 -2.4050 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2333 -3.2579 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 -1.5219 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 5.6473 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7164 0.7446 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2042 -0.9615 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4140 -0.3783 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 34 1 0 0 0 0
4 16 1 0 0 0 0
4 35 1 0 0 0 0
5 17 1 0 0 0 0
5 36 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 18 2 0 0 0 0
8 19 1 0 0 0 0
8 40 1 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 16 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 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
4.2 InChl
InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,10+,12?/m0/s1
4.3 InChlKey
BKZQMWNJESHHSA-PQYSTZNASA-N
4.4 Canonical SMILES
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)OC)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)OC)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
