3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-2.0732 1.2392 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 -3.3749 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5202 2.6460 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 2.3632 1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0412 -0.9722 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 0.5232 -0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5925 -1.0155 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 0.2754 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 -0.5605 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 0.5317 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 -0.3628 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 -2.1067 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3889 0.0463 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 -1.8715 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4654 1.1082 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8618 0.1733 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 0.5554 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 1.8992 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7359 0.9828 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 1.7113 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1994 0.6454 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 -4.4363 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 -1.5906 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -1.3088 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 0.6644 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 0.3609 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -1.2945 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 0.9990 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2958 -0.6983 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2877 -2.6763 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 0.9297 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2094 -0.7791 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4034 1.5201 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6140 -0.1877 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 1.6243 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8672 1.2902 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0049 -0.0411 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1252 1.7978 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2603 2.1319 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3566 1.4018 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8022 0.9212 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5662 -0.3148 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -4.4022 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8252 -5.3760 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 -4.4515 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 3.5651 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-methoxy-6-pentyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-carboxylic acid
4.2 InChl
InChI=1S/C18H24O4/c1-5-6-7-8-12-9-15(21-4)13-10-14(11(2)3)22-17(13)16(12)18(19)20/h9,14H,2,5-8,10H2,1,3-4H3,(H,19,20)/t14-/m0/s1
4.3 InChlKey
ZGQOYZAYPNQWHQ-AWEZNQCLSA-N
4.4 Canonical SMILES
CCCCCC1=CC(=C2C[C@H](OC2=C1C(=O)O)C(=C)C)OC
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
