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
-2.3789 1.1153 1.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 1.8947 -1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 1.2442 -0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 -0.9943 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7901 0.2049 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4166 0.3347 0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2270 -0.7706 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 0.6126 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0570 -0.0058 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 -0.5037 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 0.4007 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 0.7933 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -1.1334 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 -1.1857 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5580 0.6465 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 0.4652 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 -1.4616 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9810 -0.9484 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7645 -0.6622 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4536 -0.0297 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 1.8422 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5992 -1.8588 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5590 1.2456 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0260 -1.7560 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -0.8190 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 -0.2768 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 1.3771 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 -1.7685 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 -1.9026 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9302 1.3610 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -2.3403 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6686 -1.4850 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 2.3216 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2601 -0.3484 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1992 1.2351 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 1.9917 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 2.8215 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4888 -1.4051 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0905 -2.8275 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6634 -2.0165 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 20 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m0/s1
4.3 InChlKey
NQRBAPDEZYMKFL-NSHDSACASA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC
4.5 lsomeric SMILES
COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O)OC
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
