3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 0 0 0 0 0 0999 V2000
2.3329 -0.2042 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 1.4231 2.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 -1.8823 -1.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5379 -1.9835 1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6392 1.5047 -1.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0346 -0.2649 -1.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 -2.2469 1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 1.9166 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1694 -0.0512 -2.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 3.0395 1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6530 -0.2296 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 -0.2395 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 0.6049 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7337 -1.0557 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 -1.1199 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4914 0.6326 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -0.2130 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 0.6132 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 -1.0474 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2831 -1.1281 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8314 0.6242 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -0.2562 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 -0.1660 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 -1.1968 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 0.9034 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 -1.1582 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2928 0.9419 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2261 -0.0888 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5795 2.2369 3.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 -2.6862 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5307 -2.8421 2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 2.3535 -2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4210 0.6523 -2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1935 -3.2582 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 2.9750 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0926 -1.1378 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 4.0348 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 1.2355 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 -1.6894 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0340 -1.7841 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1839 1.2952 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9164 -1.9540 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 1.7745 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 1.6330 3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 2.8195 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 2.9579 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 -2.0759 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 -3.4049 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 -3.2727 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0336 -3.4582 2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3118 -2.2758 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9372 -3.5305 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 2.9772 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 1.7822 -3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 3.0389 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4925 0.5065 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2919 1.6922 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9166 0.4373 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -4.0124 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0796 -3.7687 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2056 -2.8686 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7688 -0.9419 -3.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7137 -1.1868 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5888 -2.0863 -2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7040 4.5240 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 3.5915 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 4.7802 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 22 1 0 0 0 0
6 33 1 0 0 0 0
7 24 1 0 0 0 0
7 34 1 0 0 0 0
8 25 1 0 0 0 0
8 35 1 0 0 0 0
9 28 1 0 0 0 0
9 36 1 0 0 0 0
10 35 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 37 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
4.2 InChl
InChI=1S/C27H30O10/c1-15(28)36-24-12-17(30-3)11-23(35-8)27(24)37-18-13-21(33-6)26(22(14-18)34-7)25-19(31-4)9-16(29-2)10-20(25)32-5/h9-14H,1-8H3
4.3 InChlKey
IGMFJIALUIRSCU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC(=CC(=C1OC2=CC(=C(C(=C2)OC)C3=C(C=C(C=C3OC)OC)OC)OC)OC)OC
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
