3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-6.1403 1.0569 -0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7753 -1.0157 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 -0.4471 0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9136 0.4275 0.4945 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2919 -0.3064 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2972 0.4186 0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7182 -1.0506 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 -0.9646 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 1.7496 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 -1.7964 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 -1.5980 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 1.8749 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -0.2457 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 0.6922 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6296 -1.3615 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 2.4458 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1948 0.0738 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8751 2.7058 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4764 -0.5091 -0.0327 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7032 -0.0269 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -2.0410 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9876 -0.0822 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 0.7215 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 0.4623 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 -0.2552 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 -1.7588 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 -1.5981 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3472 -0.1930 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1447 1.5903 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 2.4586 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -2.7285 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0378 -2.1007 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 -1.2523 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 -2.4717 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 -1.9807 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 0.0655 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 -1.3320 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 1.2423 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 1.4180 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4410 0.1717 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4343 -0.9749 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6898 -1.6412 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 -2.2982 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 3.4908 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 -0.3558 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 1.1249 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 2.3833 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 2.7402 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 3.7518 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5576 -0.1346 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 -0.6182 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 1.0103 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 -2.4675 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 -2.3990 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3870 -2.4458 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9596 1.0408 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 56 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
4.2 InChl
InChI=1S/C20H34O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h8,14,16-17H,6-7,9-13H2,1-5H3,(H,21,22)/t14-,16-,17-,20-/m1/s1
4.3 InChlKey
FEENGIUGOPKQTF-WVSUBDOOSA-N
4.4 Canonical SMILES
CC1=CC[C@H]2[C@@]([C@@H]1CC[C@@H](C)CC(=O)O)(CCCC2(C)C)C
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
