3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.0872 -0.1569 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 -1.0659 1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1662 1.4533 2.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 2.4544 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 0.6657 3.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 1.5291 -2.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 -0.5929 -2.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3490 -0.0354 0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4103 -4.3562 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 -3.6998 -1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4875 3.6208 0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8743 1.4431 1.4885 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0632 1.2561 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0351 0.3154 2.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7317 0.9594 -0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7633 0.0771 1.2752 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9377 0.5162 -2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 -1.4432 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 -0.5587 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 -2.7138 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3245 -0.9476 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -2.2170 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 -3.1057 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 1.2385 -4.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -2.6017 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 -0.3916 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7659 -1.5843 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5745 0.6604 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9270 0.3129 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2060 2.0080 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9048 1.3069 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1838 3.0019 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 2.6514 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 2.4198 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7898 0.4559 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 -0.6084 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 1.8190 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 0.9528 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 1.6588 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9650 3.1721 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4662 0.7248 3.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 0.4265 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 -3.3986 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4584 0.4051 -4.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8185 1.0106 -4.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 2.1249 -4.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 -1.8559 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2770 -4.5148 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2566 -0.7223 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1622 2.3098 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9527 1.0211 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8885 4.0476 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3639 3.1996 0.0826 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 39 1 0 0 0 0
4 13 1 0 0 0 0
4 40 1 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 25 2 0 0 0 0
11 33 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 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 38 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 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3/t17-,18-,19+,20-,22+/m0/s1
4.3 InChlKey
XXKIWCKZQFBXIR-SXFAUFNYSA-N
4.4 Canonical SMILES
COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)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
