3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-0.2525 -1.6307 -0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 2.3111 0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 1.0359 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5139 1.2469 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -2.2164 0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 3.5985 -1.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 0.9183 1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 2.2166 1.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 -3.5812 -0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 -1.7292 -0.3646 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 -2.8991 -0.4403 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 1.2324 -0.4330 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1328 0.3428 -0.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3703 0.4516 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9050 -0.9547 -1.1558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4534 -0.8705 -0.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0858 -1.9107 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8122 -2.1994 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -2.1747 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 3.4367 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 1.2572 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 2.0886 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9821 -2.9184 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 4.4765 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3789 1.9908 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -3.0709 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 2.8544 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -3.3024 2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 1.6324 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 0.1021 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 0.2300 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7701 -0.7412 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 -0.7025 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 -1.4669 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 -2.8394 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 -1.9963 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 -1.9421 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 -3.4500 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 4.7341 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1804 5.3772 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 4.1037 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 2.9651 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 2.1480 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7187 1.3977 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8744 3.4558 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4707 3.5246 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 2.1620 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 -2.3547 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1782 -3.9819 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 -3.7592 2.4758 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 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 22 2 0 0 0 0
9 26 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 19 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 23 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C17H22N2O9/c1-9(20)24-7-13-14(25-10(2)21)15(26-11(3)22)16(27-12(4)23)17(28-13)19-6-5-18-8-19/h5-6,8,13-17H,7H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
WTICWOCDMOSFLJ-NQNKBUKLSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)N2C=CN=C2)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C=CN=C2)OC(=O)C)OC(=O)C)OC(=O)C
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
