3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-1.0433 1.2508 1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 -0.3399 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 0.0795 -1.9047 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 2.6566 -1.9331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 3.7775 1.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 -2.8764 1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -1.9249 -0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 -0.5408 0.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1329 0.3784 -1.2032 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1683 1.8462 -0.7659 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0327 2.1626 0.2145 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8792 -0.1151 0.9294 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1534 3.5687 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 0.0484 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 -2.9758 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -0.2092 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -4.3098 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3774 -1.4406 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 0.7856 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 -1.6803 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4940 0.5457 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1331 -0.6872 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9688 -0.4483 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 0.2046 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 2.0701 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0627 2.0994 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 -0.7208 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 3.6918 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1073 4.3331 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 -2.1329 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 0.2292 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7883 2.4185 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 1.1098 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 -0.5234 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 3.0895 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 -4.4253 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 -4.3800 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -5.1132 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 -2.2222 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 1.7486 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0723 -2.6405 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9284 1.3187 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0652 -0.8740 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 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
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
4.2 InChl
InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15+/m1/s1
4.3 InChlKey
SKOZFDIGKDPQBO-RYPNDVFKSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OCC2=CC=CC=C2)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
