3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.2442 -0.8393 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 2.7291 0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 2.8807 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 1.7967 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4655 -2.9664 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3190 -0.6279 -2.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 -0.3119 2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 -0.7284 -0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 0.3250 0.4181 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0336 1.5702 -0.3554 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2559 0.5421 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9514 0.0429 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 1.7756 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -0.6937 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6517 0.6076 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -1.8696 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 -0.5708 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 -0.0070 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4675 -0.1664 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7506 -1.8071 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 -0.4256 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 -0.2661 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6715 -0.4754 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 -0.5143 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 0.4628 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 1.4707 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 -2.8316 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 0.1560 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 -0.1401 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4515 3.4671 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2803 -0.4101 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 0.3290 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 -1.4106 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 2.5413 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 -3.7196 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 -0.5552 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4390 -0.1441 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4259 -0.7245 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 13 2 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 22 1 0 0 0 0
7 37 1 0 0 0 0
8 23 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3/t15-,16+/m0/s1
4.3 InChlKey
NZRLODDQFPZTPM-JKSUJKDBSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O)O
4.5 lsomeric SMILES
CC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C(=C3)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
