3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
4.1245 -0.1727 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 1.7940 -0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6017 0.2116 -2.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3834 -2.3363 -1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0310 1.6483 -2.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 -2.4065 1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 0.9215 0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 2.8223 2.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 -3.0783 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4295 -2.7776 -0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6760 1.6624 -1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2598 -1.0351 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4313 -0.2201 -2.2092 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8736 -1.1076 -1.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6563 0.9998 -1.7111 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6996 -1.3985 -0.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5689 0.5989 -0.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1411 -2.1848 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 1.6378 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 0.9555 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 2.1543 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 0.7899 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 0.0709 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 1.9885 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 1.3065 2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 -1.2612 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 -0.9673 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 0.3905 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.8757 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -2.2084 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 -1.4544 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5270 1.2735 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7614 0.7915 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0507 -0.5704 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3005 3.0372 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 -0.7917 -2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6883 -0.6184 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3385 1.7306 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 -1.9798 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 0.0165 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 -1.6162 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5711 -3.1527 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1415 0.7384 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 -2.7849 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 1.0155 -3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3145 -2.9038 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 0.5680 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1620 2.3857 3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 1.1855 3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9815 -2.7090 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 -1.7162 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2918 -2.9723 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 2.3191 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 3.1061 3.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 -3.2900 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7793 -0.2815 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1337 3.4513 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4456 3.1959 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1450 3.5841 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 18 1 0 0 0 0
6 46 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
8 21 1 0 0 0 0
8 54 1 0 0 0 0
9 29 2 0 0 0 0
10 31 1 0 0 0 0
10 55 1 0 0 0 0
11 33 1 0 0 0 0
11 35 1 0 0 0 0
12 34 1 0 0 0 0
12 56 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 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 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 31 2 0 0 0 0
28 32 2 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
33 34 2 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-3-methylchromen-4-one
4.2 InChl
InChI=1S/C23H24O12/c1-8-16(26)15-12(6-13(32-2)17(27)19(15)29)33-22(8)9-3-4-10(25)11(5-9)34-23-21(31)20(30)18(28)14(7-24)35-23/h3-6,14,18,20-21,23-25,27-31H,7H2,1-2H3/t14-,18-,20+,21-,23-/m1/s1
4.3 InChlKey
UHQWITULPYNYAY-QURKFZFESA-N
4.4 Canonical SMILES
CC1=C(OC2=CC(=C(C(=C2C1=O)O)O)OC)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
