3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 0 0 0 0 0 0999 V2000
0.5147 0.2698 2.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 -1.6207 -0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9613 0.7818 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 3.1537 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 -3.4306 0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 -1.5621 -1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 1.4072 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2502 0.7770 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7785 0.7229 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3626 1.4798 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 1.3539 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7296 0.8712 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3012 0.7386 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0891 0.7262 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7759 -0.4711 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 -0.4530 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7027 1.9415 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 -1.7787 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8423 1.5887 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6900 0.7626 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 1.9598 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 -2.2101 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6150 -2.2375 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 0.8546 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 3.6577 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -3.9693 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -5.3141 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6599 1.3305 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9134 2.4746 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4626 0.8364 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2280 -0.2866 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 -0.3437 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 0.7785 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1622 1.4054 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 2.5468 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 2.4241 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 1.2475 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9267 0.9287 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7359 -0.1899 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1755 2.8793 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 -1.7446 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8685 -2.5803 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6925 1.5245 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8106 1.1365 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8842 2.6464 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1610 -3.1847 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 -2.4454 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0481 -1.6015 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0055 -0.0155 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9512 1.7759 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9698 0.8599 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9452 4.6094 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 2.9625 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3513 3.8323 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 -4.0897 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 -3.2851 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -5.2123 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 -6.0036 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 -5.7555 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 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 26 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 19 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate
4.2 InChl
InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3
4.3 InChlKey
WCYMJQXRLIDSAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)C1=CC(=C(C(=C1CC(=O)OCC)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
