3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.0789 -0.7437 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1036 2.7427 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 3.0771 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 2.1427 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4505 -2.5709 0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5930 -0.9201 -2.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1579 -1.0618 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 0.3848 0.5310 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3756 1.6309 -0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1555 -0.0026 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 1.9386 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9896 0.7649 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4270 -0.5090 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 0.9235 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 -1.6311 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 -0.2871 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 -0.0729 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 -1.4761 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 -0.2011 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0577 -0.6436 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 -0.4292 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8431 -0.7147 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8577 -2.3411 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 0.5679 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 1.4986 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8254 -2.6270 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 -0.2460 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 0.1466 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 3.4916 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2712 -0.0202 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8835 -0.4806 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 2.8488 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5312 -1.1474 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5409 -1.0587 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2029 -1.7745 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 -1.8755 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3463 -3.3201 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 29 1 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
17 21 2 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1
4.3 InChlKey
MRPJBTFHICBFNE-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC(=C(C=C3)O)O)O
4.5 lsomeric SMILES
COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)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
