3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
2.2346 0.1832 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 -1.6264 -0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 2.5756 -2.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9733 -0.3552 -2.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0446 3.2982 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -2.4915 1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -0.8378 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3695 2.8756 2.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5967 1.4534 2.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 1.6367 -1.5818 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4938 0.3706 -1.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0560 2.2980 -0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5881 -0.5370 -0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6350 -3.6535 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1144 1.2725 0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7992 -3.0780 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 -2.5444 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 -2.3308 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6729 -4.6794 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 -4.3710 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 1.8476 2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6866 -1.7375 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 0.2283 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9995 1.5365 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8579 -0.0068 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7486 1.0664 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 2.6096 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 1.8069 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2649 2.3747 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2183 0.8155 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 1.4168 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 0.6273 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 2.8032 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6025 -0.9479 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1269 0.8935 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 -3.8939 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8278 -2.4026 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 -3.0006 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 -1.5177 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -5.4570 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 -4.2185 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 -5.1775 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4011 -5.2307 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 -4.7306 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9895 -3.6999 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 2.7751 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 -0.5959 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 2.8629 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 -1.2230 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -2.5307 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 3.2686 3.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2383 -1.0253 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 3.6348 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 1.3763 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 2.8799 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0442 1.3743 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9486 3.2193 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7496 1.6354 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4487 -0.0983 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6056 0.7125 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 46 1 0 0 0 0
4 11 1 0 0 0 0
4 47 1 0 0 0 0
5 12 1 0 0 0 0
5 48 1 0 0 0 0
6 17 2 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 51 1 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 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
(2S,3S,4S,5R,6S)-6-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1
4.3 InChlKey
CJMNXSKEVNPQOK-LVEJAMMSSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)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
