3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-0.0685 -0.3430 0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4138 -1.8437 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3304 0.7747 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2713 -1.0575 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 0.7361 0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6628 1.9819 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7424 2.4724 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 1.3232 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 0.0014 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 0.2565 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0867 1.5695 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 -1.0577 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2686 0.1744 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8029 -0.1030 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 0.5112 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 -0.8016 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 -0.2673 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 -0.5449 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9959 -0.6270 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 -3.1557 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 0.9705 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3905 2.7795 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 1.7481 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 2.9496 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 3.2213 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 2.5944 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7482 -2.0559 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 0.4510 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 -0.0571 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2612 -0.3291 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 -0.8244 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4616 1.7371 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 -3.8595 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 -3.3911 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3288 -3.3084 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3893 -1.2629 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 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 16 2 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-ol
4.2 InChl
InChI=1S/C16H16O4/c1-19-16-9-15-11(8-13(16)18)4-7-14(20-15)10-2-5-12(17)6-3-10/h2-3,5-6,8-9,14,17-18H,4,7H2,1H3/t14-/m0/s1
4.3 InChlKey
RHHDYYWXCOHKMQ-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=C(C=C2CCC(OC2=C1)C3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
COC1=C(C=C2CC[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
