3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-0.1331 -0.5038 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1186 3.4022 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 -2.0911 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2897 0.5098 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 -1.0583 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 0.5258 0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7111 1.8660 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 0.1021 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 1.1120 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 2.2385 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2011 -0.1970 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 1.3502 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 -1.2701 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 -0.1161 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9509 -0.0697 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 -1.0345 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 0.2723 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5463 -0.5062 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2811 -0.4598 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -0.6781 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 -3.3943 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 0.6082 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3388 2.6487 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 1.8327 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4477 2.3662 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -2.2616 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 0.0137 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 0.0839 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1630 -0.6745 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6833 -0.5928 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 1.4696 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5795 -4.1117 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 -3.5451 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 -3.6131 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5765 -1.1286 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
11 13 2 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-6-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O5/c1-20-16-8-15-11(6-13(16)19)12(18)7-14(21-15)9-2-4-10(17)5-3-9/h2-6,8,14,17,19H,7H2,1H3/t14-/m0/s1
4.3 InChlKey
XQZKTABHCQFBQV-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
COC1=C(C=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)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
