3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-1.1072 0.3671 -0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 -1.1822 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 -1.2638 1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 2.3761 -0.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7498 1.2562 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3692 -0.9254 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 3.9395 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 -3.4795 1.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7040 -2.1784 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 0.3362 -0.4450 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4991 0.0181 0.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3295 1.8096 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 0.0805 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -0.5617 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 1.0542 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 0.2013 -0.0372 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4022 0.9871 -0.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8357 0.7422 -0.4082 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1152 -0.7514 -0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0153 -1.4198 0.5883 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4857 2.7711 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8126 -0.0590 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 2.3069 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 0.6405 2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2103 -2.9305 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5503 -1.1746 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8543 -1.2474 -1.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9805 -1.7131 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 2.0893 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 1.9787 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 0.7109 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 -0.9663 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 -0.2938 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -0.4594 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 -1.6204 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 0.5991 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2973 0.7296 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 1.2852 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 -1.2252 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 -1.0237 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 0.8493 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 3.0338 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -1.9047 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 -0.1462 3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4621 1.4746 3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3490 0.2670 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 -3.3845 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 -3.1873 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2278 -2.1054 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 2.6249 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5806 0.8046 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3067 -0.5202 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1140 -0.2771 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 -4.4409 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7856 -2.7186 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1200 -1.0305 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9224 -1.7726 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5513 -2.2184 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 43 1 0 0 0 0
4 17 1 0 0 0 0
4 50 1 0 0 0 0
5 18 1 0 0 0 0
5 51 1 0 0 0 0
6 19 1 0 0 0 0
6 52 1 0 0 0 0
7 21 2 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 27 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
12 30 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
14 35 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 26 2 0 0 0 0
22 41 1 0 0 0 0
23 42 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 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C19H30O9/c1-10-6-12(22)7-18(3,19(10,26)5-4-11(2)21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11-,13-,14-,15+,16-,17-,18-,19-/m1/s1
4.3 InChlKey
UUUMPMJOJKTIFJ-ZFEHLXLZSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)COC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C[C@]([C@]1(/C=C/[C@@H](C)O)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
