3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-4.0772 -1.2919 1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3134 0.8939 1.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6638 -0.4333 1.9214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8810 0.3532 0.0624 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1044 -0.3221 -0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4965 0.3278 -0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4454 -0.2636 -0.5454 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9283 1.8807 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 -1.8615 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 1.8539 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 2.5242 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 0.1241 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 -1.7848 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7575 -2.4506 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 0.4035 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5817 -0.2303 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0063 0.0437 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 0.2588 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 -2.5208 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1877 0.8901 -0.6307 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8455 -0.0326 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 1.1513 -1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1745 0.4862 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 -0.1322 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3973 -0.0663 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 2.0730 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 2.4110 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 -2.3274 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 -2.1816 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3634 2.3391 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3040 2.0566 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 3.5821 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 2.5181 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 -0.9362 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 0.5869 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 0.5648 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 -2.3147 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7593 -3.5330 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 1.4780 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 0.0266 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2930 -0.0999 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5342 0.2946 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 -1.2934 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 0.7615 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0154 -0.7911 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 -2.0983 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 -3.6013 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 1.8604 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 -1.4975 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0057 -1.0319 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1752 -0.1869 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4563 0.2127 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 1.7343 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0021 1.7260 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 1.4632 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9273 0.5640 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5058 -0.0770 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 49 1 0 0 0 0
2 17 2 0 0 0 0
3 23 1 0 0 0 0
3 57 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16-,17+,19+,20-/m0/s1
4.3 InChlKey
NSRKLZRKJJQJLD-BEUFEYIVSA-N
4.4 Canonical SMILES
CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)CCO
4.5 lsomeric SMILES
C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CCO
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
