3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
-0.0004 0.3587 -0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 -1.0115 1.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5495 1.7866 -0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4948 -0.7884 -1.8145 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3555 -1.7643 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 2.4849 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0111 -2.2960 1.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 2.3642 0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 -2.3520 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 4.7610 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 -0.3940 0.5713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9212 1.0428 0.5789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8813 -1.2084 -0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3944 1.0744 0.4138 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3664 -1.0244 -0.7452 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1435 2.4951 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 -1.9489 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 2.3988 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 -1.6965 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 -1.4500 -2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 -2.5095 3.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 3.1385 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 -2.1265 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 -1.1964 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 3.6936 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1683 -0.9060 -3.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7816 -2.0566 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 -1.1265 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5048 -1.5567 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 3.5307 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9925 -1.4816 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4929 -0.1742 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2029 -0.0607 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 -0.3415 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 1.5048 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -2.2791 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 0.6010 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 -1.4107 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 2.8714 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3630 3.1582 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -1.7129 4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 -3.2654 3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4878 -2.9829 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5497 3.9000 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 3.6339 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 2.4372 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 -2.5356 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 -0.8619 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 -1.0488 -4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0806 -1.4440 -3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 0.1532 -3.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2907 -2.3974 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3873 -0.7332 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 2.8397 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1181 4.4996 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 3.1628 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4174 -1.6151 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 -2.3267 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2702 0.7279 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5390 0.9120 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4586 -0.9281 -2.3046 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 25 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 25 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 26 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 30 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 2 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3,4,5-triacetyloxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C23H28O10/c1-6-7-17-8-10-18(11-9-17)32-23-22(31-16(5)27)21(30-15(4)26)20(29-14(3)25)19(33-23)12-28-13(2)24/h6,8-11,19-23H,1,7,12H2,2-5H3
4.3 InChlKey
YLUNNLGZXMCRTL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)CC=C)OC(=O)C)OC(=O)C)OC(=O)C
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
