3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.4127 -0.5067 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 3.2379 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4474 2.1738 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 -2.5676 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 -0.3717 -0.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8364 -0.1273 2.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 0.6145 0.2928 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1056 1.9110 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8025 0.3511 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 0.8989 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 2.1231 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 -0.3486 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 0.9845 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 0.2319 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3087 0.2278 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -1.5138 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 -1.4305 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 -0.1845 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0138 -0.0109 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 -0.0151 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5207 -0.1345 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 -3.8078 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 -1.7356 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1288 0.6815 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 2.7623 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0413 1.8877 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 0.3274 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 0.3058 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 -2.4536 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6292 -0.1358 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0559 -0.1121 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4025 2.0102 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3124 -0.0149 2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -3.9124 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2990 -3.9513 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 -4.6051 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7715 -2.2447 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3405 -1.7594 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0304 -2.2517 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
15 20 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3/t15-/m0/s1
4.3 InChlKey
LWBHKKLWSUFUNZ-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)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
