3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.4709 1.2373 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 0.4403 -1.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7517 4.4862 -1.7387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 4.4913 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6749 3.0024 -2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 0.9167 3.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4025 -0.9452 1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 -4.0728 0.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 -2.5517 -2.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7334 -0.8541 1.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 3.7711 -0.8455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7284 3.3418 0.3633 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6959 2.5609 -1.5675 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0521 2.3576 1.2377 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3722 1.6039 -0.5859 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7990 1.8248 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -0.5437 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8513 -1.8238 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 -0.2449 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 -2.1327 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 -2.8121 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7388 -1.9401 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2379 -1.2332 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 -2.5168 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 -1.5596 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -1.3713 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -0.1168 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0257 -2.4552 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 0.0578 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 -2.2808 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8989 0.3870 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5639 -1.0242 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 4.4698 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 2.8927 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0821 2.0413 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 2.8338 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 2.0900 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1319 2.6280 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6769 1.2841 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 5.2388 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 4.8941 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 3.4680 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 0.2099 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9817 0.7574 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 -2.8835 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6163 -1.1735 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 -2.3281 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -0.6408 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2129 -3.2812 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 -4.6164 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8420 0.7308 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 -3.4380 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9624 1.0390 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 -3.1319 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 1.1162 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8264 0.4397 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1570 0.6274 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2024 -1.7054 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 23 1 0 0 0 0
7 31 1 0 0 0 0
8 21 1 0 0 0 0
8 50 1 0 0 0 0
9 20 2 0 0 0 0
10 32 1 0 0 0 0
10 58 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 32 2 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1
4.3 InChlKey
PQCIBORQLVRFMR-MIUGBVLSSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)CCC3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
COC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)CCC3=CC=C(C=C3)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
