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
2.9603 -1.0177 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 1.0640 -0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9676 -0.1387 0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0801 1.9455 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -2.1340 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 -3.9004 -0.9928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 -3.5166 0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 0.3116 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 4.7908 -0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 4.2793 -0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0589 -3.1609 0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 -0.1374 0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1315 -1.5926 -0.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7809 0.5543 1.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6120 -1.6991 -0.1837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2786 0.3737 0.9390 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1681 -3.1143 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 1.5616 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 0.6982 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 2.9325 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 1.2089 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 2.5784 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 3.4461 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1223 0.7893 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1471 -0.2591 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 3.0900 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 -1.3069 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4516 2.0840 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3867 -1.4167 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -0.1869 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2560 -2.2822 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9729 -1.1620 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1036 -2.2097 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3021 -2.4732 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5012 0.4080 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5157 -2.1911 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0700 0.1306 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 -1.3457 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 0.7987 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0677 -0.5917 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 2.3419 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3665 -1.6122 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 -0.3726 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 3.6001 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 -4.8349 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 2.4345 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 -1.6914 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -0.4616 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9064 0.6178 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 -3.0993 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6295 -1.1011 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 5.0300 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 -2.2501 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -3.4680 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 -2.5179 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0073 -3.8083 0.0875 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 40 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 45 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 23 1 0 0 0 0
9 52 1 0 0 0 0
10 26 2 0 0 0 0
11 33 1 0 0 0 0
11 56 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
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 27 2 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 31 1 0 0 0 0
28 46 1 0 0 0 0
29 34 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
31 50 1 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R)-6-[2-(2-ethyl-4-hydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C23H22O11/c1-2-9-5-10(24)3-4-12(9)15-8-14(26)17-13(25)6-11(7-16(17)33-15)32-23-20(29)18(27)19(28)21(34-23)22(30)31/h3-8,18-21,23-25,27-29H,2H2,1H3,(H,30,31)/t18-,19-,20+,21-,23?/m0/s1
4.3 InChlKey
BKQIIWPJQUZEPQ-XURRJDJLSA-N
4.4 Canonical SMILES
CCC1=C(C=CC(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
4.5 lsomeric SMILES
CCC1=C(C=CC(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)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
