3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
1.3875 -0.7663 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -2.0706 -2.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 -0.4710 -2.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 -0.5748 -0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 0.8643 -0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 -0.5869 3.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -3.7782 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5427 1.4214 -0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 4.3639 -0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -1.1427 -1.4285 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7986 -1.5707 -0.0422 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8345 -1.1303 -1.4737 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4202 -0.3791 -0.2783 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8102 -0.8825 1.0312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7072 -1.4392 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 -0.0733 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 -0.2035 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 -2.5619 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 -0.0941 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 -1.2158 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8649 -2.4502 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 1.2210 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1048 2.1037 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 2.3349 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 3.1877 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 -1.1791 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 3.3398 0.1904 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2692 3.7337 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 -0.1599 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 -2.6109 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -2.1504 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 0.6966 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -1.9357 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 0.9778 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3830 -0.1377 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 -2.9548 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9316 0.4408 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 -1.5254 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 -3.3325 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 -0.0542 4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 3.3182 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 4.1497 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 2.9528 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2739 -0.5136 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 -0.8681 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3869 -2.1663 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5826 -4.4352 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 2.4146 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 4.6594 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 2.9507 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 3.9329 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 4.4284 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 22 2 0 0 0 0
9 27 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C19H24O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,8,12,15-17,19-22,24-26H,4,6H2,1-2H3/t8-,12+,15+,16-,17+,19-/m0/s1
4.3 InChlKey
AGFQQUGEUMRHOC-GVAGTRIRSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
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
