3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.8099 2.6031 -1.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 0.9957 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9675 2.1074 1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2476 1.0862 -1.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 4.6604 0.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 -1.4483 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 2.5883 0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6137 -2.5971 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 2.9000 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 1.6841 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 -1.0564 -0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 -4.4644 -1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 -4.6476 0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3188 2.2492 0.2313 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6669 1.1127 -0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8409 3.6044 -0.2967 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1459 1.2937 -0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3206 3.6552 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 0.4515 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 -0.8712 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8928 1.3761 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2091 0.7566 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 -0.6294 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1363 -1.8610 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 1.5413 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 -1.2410 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5968 0.9274 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 -0.4609 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 -2.7066 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 -1.9533 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 -3.6445 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 -2.8912 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 -3.7368 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 -3.3339 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 1.9503 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 2.2069 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 0.1500 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 3.7494 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 0.6026 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 4.6056 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 3.6125 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 1.2461 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 0.9235 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 5.4970 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 -2.6346 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 -1.3082 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5526 -2.9529 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 3.2073 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7524 -2.0138 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 -4.3929 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 -3.0186 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -3.2083 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 2.5033 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7719 1.0181 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3036 2.5631 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0067 -4.2581 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 -4.5665 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 21 2 0 0 0 0
8 26 1 0 0 0 0
8 34 1 0 0 0 0
9 25 1 0 0 0 0
9 48 1 0 0 0 0
10 27 1 0 0 0 0
10 35 1 0 0 0 0
11 28 1 0 0 0 0
11 49 1 0 0 0 0
12 31 1 0 0 0 0
12 56 1 0 0 0 0
13 33 1 0 0 0 0
13 57 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
29 31 1 0 0 0 0
29 45 1 0 0 0 0
30 32 2 0 0 0 0
30 46 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 47 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O13/c1-31-19-13(27)11-14(28)21(35-22-15(29)12(26)10(25)6-33-22)17(7-3-4-8(23)9(24)5-7)34-18(11)20(32-2)16(19)30/h3-5,10,12,15,22-27,29-30H,6H2,1-2H3/t10-,12-,15+,22-/m0/s1
4.3 InChlKey
QAQUOCKHGMWZDP-UDRFIIOLSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)OC)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
