3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-0.2192 1.8466 0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 0.2356 1.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7887 5.2576 -0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9805 4.8212 1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 1.9989 1.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 2.1675 -0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 -2.7877 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0097 -0.0201 2.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 3.2872 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 -1.2508 2.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 -5.1460 -0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5125 -0.4227 -3.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5107 -1.8051 -1.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 -0.2333 -2.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2888 1.8779 -1.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8754 4.1606 0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3430 3.7770 0.5834 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0735 2.9814 -0.1625 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4761 2.4598 1.3477 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5653 1.3816 0.7603 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4151 3.3024 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -0.7860 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -1.7295 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5622 -0.8507 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3790 -1.9683 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4526 2.2889 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8049 -2.8824 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 -1.7468 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 -2.1159 1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0110 1.0028 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 -3.9524 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 -1.0708 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 -2.4396 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4600 -3.1865 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -4.1031 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2344 -1.0876 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9416 -2.4560 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 -1.7802 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4976 0.9745 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 4.4885 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 3.7227 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 2.7090 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 2.6147 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 1.1201 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 3.5276 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 4.1548 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 5.6476 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 4.8808 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8701 1.1468 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 0.8171 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7733 0.2034 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 -4.6642 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 -0.5363 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 -2.9714 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 -3.3085 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7137 -2.9997 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 -0.5412 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 -5.6790 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4572 -0.5403 -3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0676 -2.3315 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8266 -0.2854 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 47 1 0 0 0 0
4 17 1 0 0 0 0
4 48 1 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 24 2 0 0 0 0
9 26 2 0 0 0 0
10 29 1 0 0 0 0
10 57 1 0 0 0 0
11 35 1 0 0 0 0
11 58 1 0 0 0 0
12 36 1 0 0 0 0
12 59 1 0 0 0 0
13 38 1 0 0 0 0
13 60 1 0 0 0 0
14 39 1 0 0 0 0
14 61 1 0 0 0 0
15 39 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
30 39 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 35 1 0 0 0 0
31 52 1 0 0 0 0
32 36 1 0 0 0 0
32 53 1 0 0 0 0
33 37 2 0 0 0 0
33 54 1 0 0 0 0
34 35 2 0 0 0 0
34 55 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
4.2 InChl
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
4.3 InChlKey
NBQPHANHNTWDML-UJKBSQBPSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)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
