3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-0.8862 0.0297 0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 -0.0692 -1.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -1.6570 1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 -2.6091 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 -0.6958 -0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 2.3513 0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7456 -0.0899 -1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 -0.4708 3.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 -3.7528 -1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 4.3679 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 -1.0535 -0.9849 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4942 -0.5320 0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2674 -1.4040 -1.1772 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4514 0.4815 0.9321 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1747 -0.2776 -0.6775 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6635 1.8967 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8761 0.3220 -1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -1.3797 2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 0.1942 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 -3.7122 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 1.3540 -2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 -2.3653 3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 3.6150 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 -4.8943 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 1.4421 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3793 -0.1560 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6489 3.9596 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5490 2.3496 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3576 0.7515 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 2.0043 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 -1.8992 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -0.0785 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 -1.5725 -2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 0.5767 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 0.6068 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 2.5552 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 1.9404 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 2.2247 -2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8975 0.9271 -3.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1529 1.6736 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 -2.1310 4.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -2.2999 3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4092 -3.3752 3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 -5.7717 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 -4.6995 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -5.0998 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 1.7226 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 -1.1303 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 4.9691 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 3.9334 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 3.2577 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 3.3237 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0532 0.4826 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2045 2.7105 0.7087 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 17 2 0 0 0 0
8 18 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 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 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 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 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 27 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 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-phenoxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C20H24O10/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(30-16)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1
4.3 InChlKey
HPKPFIHCMIKXMU-OBKDMQGPSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=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)OC2=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
