3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
4.4256 0.1469 -0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 -1.0956 -0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6367 -2.9563 0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7348 -0.2824 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7195 -2.8700 1.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 2.6874 -1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 -0.5805 -0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 3.1808 0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 2.2687 0.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 3.3684 0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2078 -2.6223 -0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 -1.7714 0.7720 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5568 -0.6757 -0.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4548 -2.0549 0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6479 0.5417 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6713 -0.7618 -0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2964 1.6013 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 -0.2937 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 -0.8231 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5677 1.0526 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0116 -0.0030 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 1.3407 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 1.8747 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9940 2.1830 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 0.2111 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3159 1.5171 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6329 -0.5324 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6035 -0.1325 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8635 -1.6350 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8047 -0.8350 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0646 -2.3375 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0352 -1.9375 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7565 2.2263 1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7779 -1.5082 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8710 -1.0697 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5365 -2.6216 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 1.0073 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -0.3170 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4929 1.2053 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2310 1.9699 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6977 -3.2259 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4658 0.0816 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 -2.3863 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8285 3.3472 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 -1.8724 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 1.5120 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1183 3.6534 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4404 0.7194 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1188 -1.9578 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5565 -0.5197 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2326 -3.1940 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9893 1.2093 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 2.6414 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 2.8427 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1974 -3.3532 0.1942 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 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 26 1 0 0 0 0
9 33 1 0 0 0 0
10 24 2 0 0 0 0
11 32 1 0 0 0 0
11 55 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
17 39 1 0 0 0 0
17 40 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 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 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 32 1 0 0 0 0
31 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O11/c1-30-21-17(27)15-12(25)6-11(31-22-19(29)18(28)16(26)14(8-23)33-22)7-13(15)32-20(21)9-2-4-10(24)5-3-9/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22-/m1/s1
4.3 InChlKey
FQKGNOGAGLOTLV-UKWZQOBBSA-N
4.4 Canonical SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
4.5 lsomeric SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)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
