3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-0.9399 1.0818 0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 -2.2442 0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 -2.4872 -0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 0.3634 -0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 2.5093 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 1.0141 -0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 -2.2983 -1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 -3.7838 1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 1.6152 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6026 0.2903 0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 -1.1913 -0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7309 -1.3301 0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3054 0.1577 0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5216 -0.0963 -0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3899 1.3081 -0.2393 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9728 -0.1592 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 3.6559 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -2.7023 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 -3.6522 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 1.1146 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 -3.7977 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 -4.7765 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9601 1.1158 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7545 1.2454 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 4.8748 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5281 2.4011 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 5.7716 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 -1.2955 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8137 -1.4147 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4022 0.1296 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 -0.0008 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 1.4003 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 -1.0404 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0134 -0.2008 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 3.6086 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6784 3.6940 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 -3.4120 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0886 -4.1641 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -4.6263 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2356 -4.8990 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 -5.7049 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8288 -4.5741 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1889 0.2561 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4568 1.8407 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 1.7537 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 5.0360 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4539 2.4233 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5832 2.4716 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9937 3.2469 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 6.6392 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 5.6587 -1.3797 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 23 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 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 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 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 25 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 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 26 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 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-prop-2-enoxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
CRUHDGOVWKFJBM-NQNKBUKLSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OCC=C)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)OCC=C)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
