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
2.4076 -3.5556 -0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1518 -0.0278 -0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 1.9988 -0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3062 -1.5846 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 0.3140 0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6269 -0.0084 -0.8199 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0803 0.5504 -0.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6145 1.8308 0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0036 2.0268 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0461 2.2655 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8653 -0.0288 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 -1.4963 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -0.3672 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -0.5227 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 0.5712 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 2.7793 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 -2.3358 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 0.3134 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -1.6830 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0437 0.2092 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -0.0287 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 0.5861 -0.8260 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1089 -0.9024 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3164 -0.9041 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 0.5095 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0442 1.9924 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6936 2.6586 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 2.4063 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3984 1.7380 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 3.3313 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 -1.0978 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 0.4904 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 -1.5936 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 -1.9507 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1582 -0.1513 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4925 -1.5763 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 -0.4813 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0577 -0.4344 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 1.1147 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 1.0697 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 2.6265 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0774 2.6713 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 3.8236 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9118 1.3705 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7379 -0.2479 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2194 -2.3270 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 -0.5645 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6969 0.9153 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7356 0.7239 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 0.3281 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9601 -1.5069 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9772 2.3505 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 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
17 19 1 0 0 0 0
18 21 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
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
4.2 InChl
InChI=1S/C20H28O4/c1-12-5-7-20(4)13(2)9-15(21)11-16(20)19(12,3)8-6-14-10-17(22)24-18(14)23/h9-10,12,16,18,23H,5-8,11H2,1-4H3
4.3 InChlKey
UVNWQSVZIUIVBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3O)CC(=O)C=C2C)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
