3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-0.1277 -0.8804 0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 1.2469 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -1.4783 -0.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 2.5888 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 1.0667 0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 -3.5613 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2224 2.7836 -1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -1.0074 0.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0928 3.3128 1.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3428 -5.6002 0.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5063 0.6019 -0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 0.6281 -0.2975 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2327 -0.8621 0.0340 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9561 1.2844 0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8787 -1.5416 -0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3224 0.4733 0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9038 -3.0033 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7780 2.3182 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 -1.4798 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 0.9516 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 3.5074 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 2.8620 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 -2.1568 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -4.8798 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 4.8223 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 2.0965 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 -0.3108 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 1.9790 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 -0.4283 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9274 -5.3314 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2357 0.7166 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0168 -0.7187 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 0.7323 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 -0.9759 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1877 1.3540 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 -1.5082 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 0.5072 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 -3.5639 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 -3.0716 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8696 3.1958 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3808 3.7184 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8252 2.0951 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 -1.6129 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4177 -2.1582 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0800 -3.1918 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 5.1815 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 5.5554 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6171 4.7106 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 3.0827 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 -1.2154 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2489 2.8745 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8679 -1.4386 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -5.2408 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 -6.3803 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 -4.7338 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4443 -1.2744 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0830 -1.2553 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0376 -0.6220 -1.5142 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 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 21 2 0 0 0 0
10 24 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 25 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 30 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-8-6-15(26-5)7-9-16/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
RPHXBVOPPUTUES-YMQHIKHWSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)OC)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)OC2=CC=C(C=C2)OC)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
