3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 0 0 0 0 0 0999 V2000
0.8176 -1.3548 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 -2.9788 1.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 2.6374 -0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 -3.6544 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0849 -3.8249 -0.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3192 -2.6443 1.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 2.6156 1.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9893 4.4642 1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -0.7679 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -1.3912 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 0.6513 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8975 -0.7158 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 0.5860 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 1.2986 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7708 -1.7503 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 1.4417 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -2.8011 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -1.4134 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 1.2629 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 -2.1587 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1311 2.2038 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 -2.2686 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 2.4892 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 3.2885 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 -2.9914 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8093 2.0271 -2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 2.5151 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 3.0204 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1408 -3.1075 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 3.3212 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7644 -1.8837 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8328 -1.5337 2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 2.1520 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 0.7688 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -1.9337 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -0.4032 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 1.3081 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1166 2.2806 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7305 0.7379 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1052 -3.1590 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6732 -1.6446 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 2.5942 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -2.7979 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0819 -1.2634 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5101 3.5818 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 4.2234 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 -2.4508 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 -4.0043 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 1.1010 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 2.7882 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 1.8611 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9119 2.2597 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 1.5912 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 4.0242 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 2.3393 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 3.0508 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 -3.9134 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8915 3.1330 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 17 2 0 0 0 0
5 29 1 0 0 0 0
5 57 1 0 0 0 0
6 29 2 0 0 0 0
7 30 1 0 0 0 0
7 58 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-6-[4-(4-carboxybutoxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
4.2 InChl
InChI=1S/C22H28O8/c1-13(8-10-18(25)26)7-9-15-20(28-3)14(2)16-12-30-22(27)19(16)21(15)29-11-5-4-6-17(23)24/h7H,4-6,8-12H2,1-3H3,(H,23,24)(H,25,26)/b13-7+
4.3 InChlKey
PFECETFRFNZFKJ-NTUHNPAUSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)OCCCCC(=O)O
4.5 lsomeric SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)OCCCCC(=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
