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
-1.2688 -1.3572 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 0.0161 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 1.8496 -0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 -0.6625 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 -3.9107 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 2.7520 -1.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 2.3072 0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5396 1.0572 -0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0513 0.8884 0.0258 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5125 -0.5131 -0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6406 -1.5822 0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7746 -0.1195 0.4626 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9933 -2.9894 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 -1.0451 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 3.0453 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 -0.8527 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 4.3124 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 -1.4100 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 -0.1188 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6218 -1.2311 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9925 0.0601 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4747 -0.4960 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3090 1.1055 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3515 1.0970 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 -0.6035 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 -1.5528 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 -0.1080 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -3.1002 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0249 -3.2552 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5655 2.6239 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 1.6792 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 -1.4678 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 -2.0162 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -1.0613 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 -3.6669 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 4.8118 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6736 4.9815 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 4.0814 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 -1.9822 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 0.3209 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 -1.6634 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6566 0.6332 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5143 -0.3563 -0.7301 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-[(2R,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-KJWHEZOQSA-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
