3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
1.5194 -4.4468 1.0628 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6201 -4.8483 0.6369 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 -5.4285 -0.7982 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 1.0918 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 -0.3110 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 2.2952 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6756 -1.0426 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.6328 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 -2.9165 -1.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 0.2596 1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 3.1564 -0.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8488 0.9333 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 5.8020 -0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8390 1.8958 0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7040 -2.1879 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 0.0578 0.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6161 -0.8179 -0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4125 1.5433 -0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9409 1.9236 0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1895 -0.2852 -0.3345 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6638 3.3690 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 -3.1160 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 -1.1879 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9218 -0.1571 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 3.0623 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4494 -4.4543 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7699 -0.0676 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 -2.4598 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2403 -0.5797 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9814 3.7915 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 4.8985 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0871 -0.2386 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6348 -1.4993 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8119 -2.6153 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6049 5.0317 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0306 -1.5858 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7310 -0.4546 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 0.8827 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6484 -2.9267 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5106 -0.1230 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 -0.8190 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 1.7050 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 1.7959 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 -0.3958 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 3.5182 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 4.0583 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 -2.4577 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 0.9339 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 -3.3396 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1965 -1.6314 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 -0.4616 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4896 0.0505 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5056 3.0758 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7209 4.4367 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 4.4180 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 -3.6249 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1502 4.3071 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9310 6.0375 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 4.8773 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7647 -0.4810 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1047 -3.4538 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6465 -3.5445 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6901 -2.8382 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 31 1 0 0 0 0
9 22 2 0 0 0 0
10 24 2 0 0 0 0
11 25 2 0 0 0 0
12 32 1 0 0 0 0
12 38 1 0 0 0 0
13 31 2 0 0 0 0
14 38 2 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
27 32 1 0 0 0 0
27 48 1 0 0 0 0
28 34 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 35 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
37 60 1 0 0 0 0
39 61 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C24H24F3NO11/c1-10-7-18(32)38-16-8-14(5-6-15(10)16)37-22-19(28-23(33)24(25,26)27)21(36-13(4)31)20(35-12(3)30)17(39-22)9-34-11(2)29/h5-8,17,19-22H,9H2,1-4H3,(H,28,33)/t17-,19-,20-,21-,22-/m1/s1
4.3 InChlKey
MGLRSUPYLXVODY-MSEOUXRUSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C(F)(F)F
4.5 lsomeric SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C(F)(F)F
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
