3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.8785 -1.8520 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 0.0621 1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6465 -1.6382 1.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 1.0295 1.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 -0.4124 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -0.3467 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5763 -1.7350 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 0.6462 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 0.5029 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 0.0159 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -0.7339 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 1.5929 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -0.9864 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 1.3547 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 -0.8814 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7447 0.2075 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 1.4443 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9722 -0.6500 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 1.6911 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3097 0.6888 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 0.3861 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 -1.2998 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 -1.9900 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5154 -2.5179 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 1.6032 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 2.5655 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 -2.0302 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 2.1456 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1612 -1.8491 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0512 2.2972 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8655 2.7380 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0224 -0.8583 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 -2.4993 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4096 1.9978 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 10 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 9 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 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
12 17 2 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C16H14O4/c17-13-3-2-12-6-11(9-20-16(12)8-13)5-10-1-4-14(18)15(19)7-10/h1-4,6-8,17-19H,5,9H2
4.3 InChlKey
HPLBTDJMPUFEPF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=CC2=C(O1)C=C(C=C2)O)CC3=CC(=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
