3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
-0.6622 0.6904 -1.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 -1.0733 1.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7660 1.5801 1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 -0.8312 -2.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 -1.3662 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8908 2.9688 -0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1042 -3.4354 0.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 -2.6677 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 1.8467 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -2.6559 -1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7912 -2.7942 1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 5.2614 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -0.4868 0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2894 1.0224 0.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9312 -1.1601 -1.0057 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2049 1.3043 0.0103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5272 -0.7336 -1.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4982 2.7971 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 -1.3775 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6563 -2.1624 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 -2.0870 0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0818 1.9517 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 -1.6690 -2.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0447 -2.1208 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -2.6686 3.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4409 2.5184 2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 4.2619 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 -1.2027 -3.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8119 4.2892 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6466 -0.6222 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 1.4614 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 -2.2491 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 0.9136 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 -1.0554 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 3.2148 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 3.3240 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0791 -0.3505 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -1.9182 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4041 -1.6213 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 -2.6601 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4399 -1.1050 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 -1.8960 3.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 -2.9597 2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 -3.5467 3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8306 3.4017 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 1.7607 3.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 2.8146 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -1.2168 -4.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 -1.8761 -3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 -0.1966 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 -3.8672 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 3.7458 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 3.8482 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1457 5.3257 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7225 -2.7821 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 21 1 0 0 0 0
7 51 1 0 0 0 0
8 20 2 0 0 0 0
9 22 2 0 0 0 0
10 23 2 0 0 0 0
11 24 1 0 0 0 0
11 55 1 0 0 0 0
12 27 2 0 0 0 0
13 14 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 18 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
23 28 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 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 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
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2R)-2,3-dihydroxypropoxy]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C17H26O12/c1-8(19)24-7-13-14(26-9(2)20)15(27-10(3)21)16(28-11(4)22)17(29-13)25-6-12(23)5-18/h12-18,23H,5-7H2,1-4H3/t12-,13-,14-,15-,16+,17+/m1/s1
4.3 InChlKey
QQMKBKAGKNLWMX-KPLDXPABSA-N
4.4 Canonical SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H](CO)O)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
-
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
