3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-1.4782 1.3524 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 1.9282 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 -1.7760 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 -0.1985 0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2522 0.1381 -0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4215 -1.0577 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -0.4598 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 0.9139 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 0.2747 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -1.0645 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 1.7366 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 -0.2538 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 1.1383 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 -0.3745 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 0.9638 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 -0.8761 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -2.3853 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4230 0.0617 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5451 -1.9281 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 -1.3370 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -2.1397 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 2.8100 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 -0.2083 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9040 0.0221 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6173 1.0653 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 1.4331 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 -2.9010 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 -2.7015 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 -2.6537 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 2.8556 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4290 -2.1218 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
4.2 InChl
InChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-10(8(2)15)11(16)5-13(9)17-12/h3,5,12,14,16H,1,4,6H2,2H3/t12-/m0/s1
4.3 InChlKey
KPJMESMRKLJVPB-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C2C(=C1)CC(O2)C(=C)CO)O
4.5 lsomeric SMILES
CC(=O)C1=C(C=C2C(=C1)C[C@H](O2)C(=C)CO)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
