3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.6003 0.6945 -1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5715 1.0341 1.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6479 -0.8619 2.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2265 -0.6050 -1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 1.9575 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 -1.4430 -2.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 -1.1671 0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 1.7123 -0.8644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -3.4132 1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3946 -0.2317 1.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1941 -0.9979 -0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9771 1.2399 0.9142 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8117 -0.7143 -0.8865 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6300 1.4147 0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6326 -1.3379 -2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 1.1872 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 0.0982 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 2.4506 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 0.2406 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 1.5105 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 2.6122 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 -0.9382 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 -2.1332 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8636 -2.3092 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4520 -0.2715 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 -2.0773 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9189 1.6764 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 -1.1245 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 2.4745 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 -0.7256 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 -2.3476 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -1.7786 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 -0.8592 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 2.8967 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 -1.8462 -3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 3.3270 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7870 3.6065 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -0.8426 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 -3.0177 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 2.6563 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 20 1 0 0 0 0
8 40 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C15H16O9/c16-5-9-11(19)12(20)13(21)15(23-9)22-8-3-2-7(17)6-1-4-10(18)24-14(6)8/h1-4,9,11-13,15-17,19-21H,5H2
4.3 InChlKey
BEMJTZMDCGJFOF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=O)OC2=C(C=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
-
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
