3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
0.0726 -1.1714 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 2.0714 0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 -0.4675 -0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 2.4233 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 0.1902 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 -3.7293 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 3.5635 -1.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5360 0.4581 1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 2.6770 1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -5.4281 0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 1.0952 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3270 -0.2878 0.1426 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3238 1.2439 0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4146 -1.3866 -0.4075 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4759 0.0485 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8410 -2.7692 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 -0.5887 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 3.2646 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6589 -0.0479 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 3.0402 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 -0.4025 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5307 4.1844 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9777 -0.2984 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -5.0336 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 4.2560 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6029 -1.2481 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9138 0.6165 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -5.9319 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 -1.0750 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 0.7896 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7040 -0.0563 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 1.2290 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -0.3629 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 1.3250 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -1.3927 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 0.0471 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7886 -2.8160 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -2.9938 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -1.6487 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6665 -0.2795 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 3.7445 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6834 5.1380 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 4.3708 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1010 -1.3680 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7854 0.0361 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0328 0.2654 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 3.9629 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4525 4.7518 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7936 4.9543 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 -2.0440 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 1.2838 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 -5.8479 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 -6.9686 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 -5.6657 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2839 -1.7330 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8368 1.5835 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7139 0.0789 1.0715 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 18 1 0 0 0 0
3 12 1 0 0 0 0
3 19 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 17 1 0 0 0 0
6 16 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 20 2 0 0 0 0
10 24 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 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 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 30 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
31 57 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-phenylmethoxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(29-14(3)24)20(30-15(4)25)21(31-17)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
XDMACMMTPGFUCZ-YMQHIKHWSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=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)OCC2=CC=CC=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
