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
-1.8084 1.7531 0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7284 -0.2510 -0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2162 0.0302 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1181 0.4607 -0.4159 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6385 -0.8649 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4268 1.4519 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 -0.6141 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 0.2704 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 0.6573 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 -1.6699 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 0.5930 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 -0.2274 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9856 0.8747 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3928 -1.4531 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8756 -0.1808 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 0.4175 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 -0.4029 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -0.0804 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2468 -0.7642 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1298 0.8628 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3165 -1.4158 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 -1.5021 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3155 1.0881 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 2.4003 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6562 -2.6670 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 0.9819 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 -0.4808 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3588 1.8686 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0811 -2.2808 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 0.6706 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 -0.7927 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3726 0.9667 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3336 -0.8358 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8789 -1.7763 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 -0.0808 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C16H16O3/c1-18-15-6-3-11(4-7-15)13-8-12-2-5-14(17)9-16(12)19-10-13/h2-7,9,13,17H,8,10H2,1H3
4.3 InChlKey
FPRFNXQLWQOWED-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2
4.5 lsomeric SMILES
-
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
