3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
0.1283 -2.7680 -1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2634 -1.0872 0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7587 -3.5761 0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8459 -4.8571 -1.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 -0.8618 -0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2456 -4.6416 -0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 2.1152 0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 -1.8113 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 -1.2336 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8288 1.9644 2.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 3.5624 -2.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0698 3.3289 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6974 3.2908 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 -3.1759 0.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4767 -4.3449 -0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1456 -1.9937 -0.6293 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0165 -3.8772 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6590 -1.6297 -0.6551 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9277 -4.9745 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 -0.1546 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 1.1570 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -0.6308 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 0.3930 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8575 1.7160 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 1.7182 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 0.0465 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2913 2.3836 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7131 1.5777 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 2.7074 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 1.0377 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1228 2.3656 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 2.1068 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5808 2.9127 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 2.7743 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 0.8000 2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 3.6599 -3.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2279 -2.8683 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 -5.1646 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 -2.2454 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 -3.5519 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5246 -0.8818 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9131 -5.0742 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -5.9359 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 -4.3369 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -4.2211 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 -1.1321 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8285 -5.3546 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 2.4577 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3848 1.0658 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 3.7424 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5601 0.7695 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2134 -1.8325 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9499 2.9169 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8203 3.7142 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2976 0.8629 3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 -0.0999 2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2818 0.7422 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5501 4.2069 -3.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 2.6738 -3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 4.2443 -2.8875 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 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 22 2 0 0 0 0
9 26 1 0 0 0 0
9 52 1 0 0 0 0
10 32 1 0 0 0 0
10 35 1 0 0 0 0
11 33 1 0 0 0 0
11 36 1 0 0 0 0
12 31 1 0 0 0 0
12 53 1 0 0 0 0
13 34 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
27 33 1 0 0 0 0
27 48 1 0 0 0 0
28 32 2 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
30 51 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17+,19+,20-,23?/m1/s1
4.3 InChlKey
JMFWYRWPJVEZPV-SFBSONLZSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)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
