3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-1.5524 -1.4326 -1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 -1.6444 1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9982 -0.1297 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9165 0.7131 -0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3722 -0.4036 0.0672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4377 0.8482 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 -0.9948 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 0.5789 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 -0.1146 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 -0.5221 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 1.4527 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 -0.7505 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 0.7990 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 -0.7650 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 1.2153 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 0.1048 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1183 -0.4726 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 1.0768 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 0.4411 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 -1.1406 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 1.6951 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 1.1478 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 -0.2869 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -1.8738 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 2.3210 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 1.3033 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1076 -1.6296 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 1.9031 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 -0.9672 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 1.7887 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -1.9815 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 0.5707 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3889 0.1862 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol
4.2 InChl
InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2
4.3 InChlKey
CJZBXHPHEBCWLV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O
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
