3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.8950 -2.0387 -0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 0.9146 -1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 2.3261 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 -0.2710 0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 -2.6665 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 2.0949 -1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9413 0.3728 -1.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9093 -0.4675 1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8536 1.6554 -0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 3.1898 1.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 -1.3617 3.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 0.2562 -1.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4515 0.3953 -0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9461 -1.2363 -1.4285 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0151 0.9484 -0.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4817 -0.5974 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 -2.0168 0.5021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5877 1.7984 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 0.8860 -0.3197 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5793 0.8582 -1.2552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2998 -1.5512 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 0.6751 -0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7717 -0.4775 0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5473 2.6333 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5008 -0.3466 1.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9027 2.3118 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3089 -1.5463 2.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -4.0772 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -4.7110 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 2.0493 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2835 0.7984 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 0.1457 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 -1.5649 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 0.4287 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -0.5967 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7694 -0.2698 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 -2.5682 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 1.7926 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 0.0663 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -2.5755 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 -0.8759 -3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -1.5285 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1693 1.6042 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7764 -1.4331 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 3.6667 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 0.5582 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2038 -2.4700 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -1.6513 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7224 2.8125 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 -4.4420 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0909 -4.3556 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7065 -0.4404 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9066 0.3709 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2420 -4.3534 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1405 -4.4371 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -5.8010 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 -2.1388 3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8638 1.4514 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4535 1.8573 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3448 3.1066 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 49 1 0 0 0 0
7 22 1 0 0 0 0
7 52 1 0 0 0 0
8 23 1 0 0 0 0
8 53 1 0 0 0 0
9 26 1 0 0 0 0
9 30 1 0 0 0 0
10 26 2 0 0 0 0
11 27 1 0 0 0 0
11 57 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 24 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3R,4aS,8S,8aS)-3-ethoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
4.2 InChl
InChI=1S/C19H30O11/c1-4-26-12-5-9-10(17(24)25-3)7-27-18(13(9)8(2)28-12)30-19-16(23)15(22)14(21)11(6-20)29-19/h7-9,11-16,18-23H,4-6H2,1-3H3/t8-,9+,11+,12+,13+,14+,15-,16+,18-,19-/m0/s1
4.3 InChlKey
IRKFOLIBBQDADK-LEYKIWRXSA-N
4.4 Canonical SMILES
CCOC1CC2C(C(O1)C)C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CCO[C@H]1C[C@H]2[C@@H]([C@@H](O1)C)[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
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
