3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
3.9871 0.3736 -0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 -2.6860 0.3134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 1.4709 1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 -0.4628 0.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1753 -1.5989 -0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1534 -4.2330 -1.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 2.6054 -1.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7391 5.0712 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8988 4.7429 2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4045 -5.2277 0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0153 1.5852 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0050 -2.0772 1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 0.4418 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 -2.6244 2.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7726 1.0648 -1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9616 -0.9052 -0.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7863 -1.8955 -1.1263 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5554 -3.3319 -0.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0589 -3.6346 -0.5502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5048 -1.3544 -0.1904 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5617 1.3635 -0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5578 2.6930 -0.8417 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0195 3.8466 0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2889 3.8290 1.3906 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8034 -5.0229 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 2.4390 2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 -0.2559 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 -1.0768 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 0.7792 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 -0.8548 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 0.9978 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 0.1783 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -1.7027 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4964 -0.3613 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2284 -1.3804 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 2.6190 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8813 0.0126 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7158 -0.9122 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3548 1.2909 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0235 -0.5586 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6625 1.6446 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4967 0.7197 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1916 2.3881 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 -0.8579 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 -1.7903 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 -3.4866 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 -3.5836 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0244 -1.3093 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 1.0599 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 2.8987 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1052 3.8214 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 4.1440 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 -5.1040 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2383 -5.8061 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 2.1582 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 2.4174 2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3972 -1.6619 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 -4.1125 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3309 2.3969 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 5.1314 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 4.7125 3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 -6.1141 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 1.7844 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 -2.5825 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0020 -1.9874 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 3.1589 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 3.3465 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 2.2104 -2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3636 -1.9117 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7172 2.0222 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6685 -1.2827 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9655 2.6535 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1817 2.5543 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6094 3.1417 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2308 2.4899 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 57 1 0 0 0 0
6 18 1 0 0 0 0
6 58 1 0 0 0 0
7 22 1 0 0 0 0
7 59 1 0 0 0 0
8 23 1 0 0 0 0
8 60 1 0 0 0 0
9 24 1 0 0 0 0
9 61 1 0 0 0 0
10 25 1 0 0 0 0
10 62 1 0 0 0 0
11 29 1 0 0 0 0
11 36 1 0 0 0 0
12 28 1 0 0 0 0
12 64 1 0 0 0 0
13 32 1 0 0 0 0
13 34 1 0 0 0 0
14 33 2 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 63 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
39 70 1 0 0 0 0
40 42 2 0 0 0 0
40 71 1 0 0 0 0
41 42 1 0 0 0 0
41 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)15-7-13(30)19-16(40-15)8-17(38-2)25(22(19)34)42-28-26(23(35)21(33)18(9-29)41-28)43-27-24(36)20(32)14(31)10-39-27/h3-8,14,18,20-21,23-24,26-29,31-36H,9-10H2,1-2H3/t14-,18-,20+,21-,23+,24-,26-,27+,28+/m1/s1
4.3 InChlKey
FLNGHKQBVLFAGJ-IIYXSDHHSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)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
