3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.6453 -0.5214 0.5506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 0.3452 -1.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1387 -1.8507 -1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 -1.5651 1.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 -1.9472 -1.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 -0.5050 3.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 0.9489 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4117 4.4908 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0509 -1.5521 -1.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 -0.2822 2.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2528 -0.9500 -0.5704 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8550 -1.5378 0.7861 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0191 -0.6986 -1.4371 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7562 -0.6869 1.4379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0047 0.1427 -0.6632 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2305 -1.3333 2.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 1.0923 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4474 0.5891 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 2.4060 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 1.3907 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 3.2100 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 -0.7921 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 2.7036 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -0.3490 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1721 -1.2180 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4513 -0.7219 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 -0.6735 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 -1.1275 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7480 4.9445 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 -1.0305 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5821 -1.4849 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 -1.4362 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8036 -0.0133 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5242 -2.5753 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 -0.2263 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1372 0.3104 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.1083 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 -2.3098 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 -1.4533 3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 -1.4595 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2976 -0.6498 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 -2.2985 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 -0.9375 4.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 2.7722 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 3.3320 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 -2.2335 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 -1.1670 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 5.9797 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 4.3715 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 4.9597 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7366 -0.9979 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2062 -1.7996 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1471 -1.7140 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7585 -0.3131 3.0310 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 20 1 0 0 0 0
7 24 1 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
9 22 2 0 0 0 0
10 27 1 0 0 0 0
10 54 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 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 30 2 0 0 0 0
28 31 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxyphenyl)-7-methoxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O10/c1-29-10-6-15-18(13(25)8-14(30-15)11-4-2-3-5-12(11)24)16(7-10)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17?,19-,20+,21?,22-/m1/s1
4.3 InChlKey
KDNHFIDMSOTHOV-BLQBXXAQSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4O
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
