3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
0.7152 2.6567 -0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 0.5574 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8140 2.0829 -0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 4.0994 1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 1.7841 -2.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 4.7247 0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 -1.8696 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 1.9035 -1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6208 2.0387 -0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6037 -1.7903 1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 -4.5184 0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 -2.8028 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 2.0249 0.2713 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9196 3.4488 0.4216 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6174 1.2234 -0.7195 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4128 3.4211 0.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1437 1.2938 -0.3205 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8161 4.8249 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 -0.0147 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 -1.2528 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 0.7720 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 0.1171 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1338 -1.1755 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 -2.1071 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4675 0.7758 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -1.8191 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1946 -2.0546 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7180 -2.9681 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5981 0.1302 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4977 -1.1647 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -2.8626 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8513 -3.7760 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 -3.7234 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9829 -3.9798 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 1.5260 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 4.0160 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 0.1888 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 2.9714 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0227 0.8601 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 5.3115 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2610 5.4602 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8178 2.4761 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 5.0506 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 1.2712 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 4.1552 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1830 -2.8280 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -1.3901 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 -3.0204 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5649 0.6282 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 -4.4448 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5514 2.3080 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3529 -2.6770 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 -3.4541 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 -4.7140 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 -3.0554 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 -3.7907 -1.4626 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 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
10 30 1 0 0 0 0
10 52 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 31 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 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 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 1 0 0 0 0
27 47 1 0 0 0 0
28 32 2 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3
4.3 InChlKey
JXASPPWQHFOWPL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)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
