3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-2.5389 1.1067 0.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -1.1356 0.7227 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3243 2.3860 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 4.2447 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 -0.3000 -0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 2.7385 1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 -3.5520 -0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -0.3622 -0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8370 -2.3229 1.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5058 -0.3625 1.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8023 3.2643 -1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 2.0147 -0.2575 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0362 2.9587 0.5039 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7772 0.5674 0.1909 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5943 2.4401 0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2977 0.1841 0.2021 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6543 3.2895 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 -1.8576 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 -1.3742 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 -3.0684 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -2.1018 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -3.7960 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 -3.3127 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 -1.5898 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 -2.2831 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1569 0.1973 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 -0.4183 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 -1.7250 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4532 0.1981 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 1.4361 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 -4.7966 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 2.0552 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 1.4375 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6916 3.8397 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8219 2.1111 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 3.0622 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 0.4081 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2063 2.4321 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 0.1989 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 3.2744 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 4.3246 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4821 2.3237 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 4.1711 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0811 -0.1824 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 3.2925 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 -0.4441 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 -4.7424 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 -3.8909 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4023 -3.2440 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 1.8671 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -5.0285 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1969 -5.6127 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 -4.7277 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6205 1.9248 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2517 -1.2157 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 4.7978 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 3.2215 -3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8645 4.0577 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 45 1 0 0 0 0
7 20 1 0 0 0 0
7 31 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
9 28 2 0 0 0 0
10 29 1 0 0 0 0
10 55 1 0 0 0 0
11 32 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 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 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 33 2 0 0 0 0
33 54 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C23H24O11/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(31-2)16(5-10)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
4.3 InChlKey
SWRMQURCOAJYDL-DODNOZFWSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)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
