3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
1.9062 0.5479 -0.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -1.5483 -0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 -1.1383 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1266 1.6321 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 -2.7207 0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 3.2259 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 -0.3462 1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9601 0.2262 2.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3120 -0.6147 0.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2415 0.8377 0.0837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2100 -1.4588 -0.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8180 1.3838 0.2173 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8477 -0.7749 0.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6973 2.7921 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3841 -1.0869 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 -0.9446 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 -0.7625 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0313 -0.1371 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3989 -0.4720 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 -0.2900 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 0.3528 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 0.4622 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1232 0.7211 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 0.1132 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 -0.6754 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 0.8992 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -1.6659 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 1.4189 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 -0.7417 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 3.4994 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 2.8118 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2651 -0.5733 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 1.5895 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9222 -2.5581 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 2.5860 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -1.2091 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 -0.8726 -2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 -0.0468 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0471 0.8207 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5971 1.5303 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1453 1.0689 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1942 -0.1423 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
YUDPTGPSBJVHCN-YMILTQATSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
