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
-0.6387 2.6038 0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 3.9343 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 -2.4718 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 0.3336 -1.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0753 1.7969 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 0.2647 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 2.5985 0.0705 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7259 -0.5059 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 1.3827 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4491 -0.9302 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 -1.0049 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 1.3079 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -1.1430 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 -0.6375 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 0.1143 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 -2.2819 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -1.9118 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 -1.4062 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7135 -2.0434 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 -0.0618 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 2.2435 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 1.8858 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3067 2.2097 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -1.8046 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 2.1775 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 -1.0468 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -0.1488 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 0.0733 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 4.3240 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 -3.1288 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 -2.2766 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 -2.4074 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -1.5073 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 -2.6415 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4976 -3.3155 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 35 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 9 2 0 0 0 0
6 10 1 0 0 0 0
7 23 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol
4.2 InChl
InChI=1S/C16H16O3/c17-10-11-6-7-15-14(8-11)13(9-16(18)19-15)12-4-2-1-3-5-12/h1-8,13,16-18H,9-10H2
4.3 InChlKey
DRPFJHGJDRIHLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C2=C(C=CC(=C2)CO)OC1O)C3=CC=CC=C3
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
