3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
3.4717 -2.4998 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 2.9361 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 -1.0962 1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 -3.2666 1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6212 -2.6460 -0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 -0.8967 -1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 -0.3500 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 0.9221 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -1.0188 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5461 0.9803 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 1.6219 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 -0.4139 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 1.6365 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 -1.2614 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 -2.3902 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8679 1.5274 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 1.7069 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 1.0319 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2363 0.9298 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 -0.5201 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 0.5011 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 3.9012 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 -1.3353 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8579 1.2614 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 2.7005 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 -1.4393 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 -0.9439 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7184 1.9047 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 2.2317 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 1.0264 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 2.4343 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 1.4905 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 1.4060 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 -0.9887 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 -0.5500 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 0.6009 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 -0.5596 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 1.0498 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 -2.0115 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7402 3.5721 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 4.8268 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7964 4.1054 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 -3.1807 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 15 2 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
4.2 InChl
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
4.3 InChlKey
HPNSFSBZBAHARI-RUDMXATFSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O
4.5 lsomeric SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)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
