3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-5.0617 1.8268 0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 -0.3086 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 0.0526 0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9547 2.3162 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0487 -1.4126 -0.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1699 -2.3753 0.5065 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9679 -0.1703 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.0986 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 1.1502 0.5475 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6349 -2.5795 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 -1.2551 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 0.9965 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 -0.9678 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 2.3797 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 2.0038 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 -2.1369 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 -3.7484 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 1.5657 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 -0.2488 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 0.7804 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 0.1950 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 -0.7709 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7418 1.4438 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 1.3621 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 -1.9296 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 -3.2750 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -3.0323 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 -0.9869 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 -1.4194 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2068 1.5287 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 0.6381 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 -1.8427 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5860 -0.3239 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5207 2.8626 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1172 3.1460 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 2.8984 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 1.5827 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 -3.0033 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 -1.4870 -2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 -2.4837 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -4.3531 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 -4.3126 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 -3.6603 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4816 2.5263 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9770 1.6726 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 0.8355 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 -0.8937 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 0.6136 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 -1.4594 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3231 -1.3342 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9606 1.6069 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1811 2.3551 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 51 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O4/c1-13-6-7-16-15(5-4-9-20(16,3)18(22)23)19(13,2)10-8-14-11-17(21)24-12-14/h11,13H,4-10,12H2,1-3H3,(H,22,23)
4.3 InChlKey
BECCHEIVZOVMDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2=C(C1(C)CCC3=CC(=O)OC3)CCCC2(C)C(=O)O
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
