3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
4.9226 0.3823 -0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 -2.4509 1.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 2.0019 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -0.2852 0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 2.0665 -0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8227 -0.4786 -1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5048 -1.9784 -1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -2.3177 1.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -0.5601 -1.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6201 0.7968 -0.6714 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9674 0.8315 0.0703 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7084 -1.7185 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 -0.1816 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2077 -0.3955 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 -1.6187 0.7497 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7740 -0.7942 -2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 2.2239 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 0.9846 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 1.9582 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7362 2.1414 0.8023 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7341 0.9463 0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9474 0.8766 -0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8164 -0.3369 -0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9804 -1.6148 -0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7970 -1.3965 0.8812 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7714 3.5259 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 -2.6083 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6366 1.5784 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 -2.6809 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 -1.7778 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 0.0822 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 -0.1510 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7261 -1.3463 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2356 0.1699 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -2.0089 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 0.0308 -3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 -0.8817 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 -1.7154 -3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 2.9267 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 2.2144 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6821 2.6110 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 0.2942 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 -3.3523 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6406 2.6588 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 1.4162 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0515 1.1857 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 0.8552 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 -0.1651 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6066 -2.4450 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 -1.1665 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 4.3107 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6757 3.6442 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 3.6992 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 -2.8275 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 -3.4913 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0045 2.1097 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3537 -1.2604 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 -1.3196 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -3.0984 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 43 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 56 1 0 0 0 0
6 23 1 0 0 0 0
6 57 1 0 0 0 0
7 24 1 0 0 0 0
7 58 1 0 0 0 0
8 27 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 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
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H32O8/c1-10(26-17-16(24)15(23)14(22)12(8-20)27-17)4-5-13-18(2)6-11(21)7-19(13,3)25-9-18/h4-5,10-17,20-24H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1
4.3 InChlKey
WOGLMZTXOUNIQM-OVOFUOOXSA-N
4.4 Canonical SMILES
C[C@H](/C=C/[C@@H]1[C@@]2(C[C@@H](C[C@]1(OC2)C)O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
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
