3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-1.2672 -0.9456 0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 0.1468 0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7936 -2.4483 -0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 2.1424 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9213 1.2671 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 -3.4648 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -2.4208 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1045 3.0980 1.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 -5.6113 0.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9839 2.1927 -1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 -0.1267 -0.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0142 -1.5779 0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3665 0.8398 0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4716 -1.8665 -0.1587 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0824 0.4040 0.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8492 -3.2736 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 1.2743 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0177 -2.7903 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 1.4968 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 3.1838 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 1.2351 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -3.7036 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -4.6882 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 4.4812 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 2.7958 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 0.4317 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3401 1.8524 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4791 0.5811 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8552 3.0297 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3369 0.6655 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 -4.7460 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7297 1.8160 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 0.5445 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7358 1.9645 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4938 1.1620 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8325 1.0583 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -0.0189 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 -1.7462 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 0.8591 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -1.7709 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 0.4993 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 -3.3875 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2768 -4.0247 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 1.3058 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8678 2.1980 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8754 -3.1907 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 -3.9797 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1319 -4.6136 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 4.5614 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2502 5.3114 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1969 4.5426 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 3.6298 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 -0.5854 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7560 2.3630 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 0.0933 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1601 4.0437 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9710 -0.2065 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3705 -4.6176 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 -5.7213 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 -3.9706 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2165 2.2961 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4637 0.0343 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5756 1.1331 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4240 0.3562 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0538 0.5750 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7837 1.4231 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 18 2 0 0 0 0
8 20 2 0 0 0 0
9 23 2 0 0 0 0
10 34 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 24 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 31 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
26 30 2 0 0 0 0
26 53 1 0 0 0 0
27 32 1 0 0 0 0
27 54 1 0 0 0 0
28 33 2 0 0 0 0
28 55 1 0 0 0 0
29 34 2 0 0 0 0
29 56 1 0 0 0 0
30 34 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 35 2 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-(4-methoxyphenoxy)-4-phenylmethoxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C26H30O10/c1-16(27)31-15-22-23(33-17(2)28)24(32-14-19-8-6-5-7-9-19)25(34-18(3)29)26(36-22)35-21-12-10-20(30-4)11-13-21/h5-13,22-26H,14-15H2,1-4H3/t22-,23-,24+,25-,26-/m1/s1
4.3 InChlKey
MDZXNXKMNWQSDZ-WSGIOKLISA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)OC)OC(=O)C)OCC3=CC=CC=C3)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)OCC3=CC=CC=C3)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
