3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.7683 0.0106 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9161 0.7724 1.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8070 -2.0118 1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 -2.6440 -1.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 -1.2344 2.8653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1864 -0.2208 -3.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 0.1501 0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 4.4477 -0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 4.0602 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3724 -1.5193 1.6693 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 -3.1358 -0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4997 -1.8572 0.8147 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6527 -1.5063 -0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7532 -0.7574 1.5698 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3108 -1.0773 -1.2634 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4764 -0.3472 0.8359 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4596 -0.6104 -2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7554 1.2850 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 0.5292 -0.6799 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0733 1.9620 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 0.9996 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6098 2.3351 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6195 0.4800 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 2.8925 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 2.6115 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 3.1425 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -0.4488 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 -0.5390 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -1.2600 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6037 -1.4404 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 -2.1612 -1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8730 -2.2515 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0304 -0.6556 2.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 -2.8252 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3952 -0.7070 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4032 0.1121 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 -1.9054 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 -1.1791 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1202 0.2608 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 -1.4066 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2714 -1.1610 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 -3.3548 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -2.0078 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 0.4505 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 2.2489 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5505 2.1072 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 -0.5496 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 3.2333 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3052 0.0768 -4.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 0.1016 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 -1.2015 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2770 -2.7872 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 4.6878 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9429 -3.6099 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7470 -0.8494 3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 -0.8832 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1398 0.3992 2.4773 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 49 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 26 1 0 0 0 0
8 53 1 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 33 1 0 0 0 0
11 32 1 0 0 0 0
11 54 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 23 1 0 0 0 0
18 25 2 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 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 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
4.3 InChlKey
KZQCCKUDYVSOLC-YMTXFHFDSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
