3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
0.2408 -1.9073 -1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 -0.5593 -1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 0.7235 0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3411 1.0040 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3565 -0.1802 0.7103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0417 0.3559 0.3284 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4104 1.8448 -0.4493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9960 1.1682 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0053 2.3154 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 0.4688 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 -0.7149 0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9409 -1.2296 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 3.0681 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 -0.6935 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 -1.4795 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -1.4771 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 -0.0922 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 -2.6152 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9614 1.6658 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 -0.6738 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 1.0639 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 1.2262 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 1.6028 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 0.5242 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 2.8296 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 3.0504 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 0.1430 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 1.2596 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 -1.4407 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 2.7757 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 3.6988 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 3.6798 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 -0.8915 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 -2.1495 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 -2.0984 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 -0.7987 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 -3.5587 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 -2.7239 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 -2.4559 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 -0.1644 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 17 1 0 0 0 0
2 40 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-8-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
4.2 InChl
InChI=1S/C15H22O3/c1-8-4-7-12(10(3)15(17)18)13-11(8)6-5-9(2)14(13)16/h5,8,10-13H,4,6-7H2,1-3H3,(H,17,18)/t8-,10-,11+,12+,13+/m1/s1
4.3 InChlKey
IYDIAJDXEYNLGO-WSLQDRLSSA-N
4.4 Canonical SMILES
CC1CCC(C2C1CC=C(C2=O)C)C(C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CC=C(C2=O)C)[C@@H](C)C(=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
