3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
3.9428 -1.1158 1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 2.3485 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 -3.6267 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 1.5432 1.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2078 -1.2784 -1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 0.1930 -0.5195 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5959 -1.0029 -0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2577 -0.0435 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 -2.3174 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 -1.2819 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 0.4566 -2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6018 -2.4934 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2973 1.4127 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 1.1523 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 -1.6238 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 1.2039 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 2.3639 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 2.2558 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 1.0530 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 3.6147 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 0.1752 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0888 -1.0423 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 -1.9468 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 -0.8649 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5847 -3.1537 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -2.3887 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 0.5707 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 1.3488 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 -0.3765 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9559 2.0079 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 -1.8886 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 -0.8263 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 -2.4815 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5899 -1.8368 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 0.3408 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 3.1473 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 3.1213 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 0.4617 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 1.4242 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3124 3.9986 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7054 3.4270 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 4.4110 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0658 0.7630 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 -0.1884 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4683 -1.3952 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 -2.7999 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9354 -2.3177 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,6S)-6-hydroxy-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylic acid
4.2 InChl
InChI=1S/C18H24O5/c1-11(6-5-7-12(2)19)8-9-14-13(3)15(20)10-16(21)18(14,4)17(22)23/h6,8-9,16,21H,5,7,10H2,1-4H3,(H,22,23)/b9-8+,11-6-/t16-,18+/m0/s1
4.3 InChlKey
PXXHDUBRLSPXSM-KNNZYEHJSA-N
4.4 Canonical SMILES
CC1=C([C@@]([C@H](CC1=O)O)(C)C(=O)O)/C=C/C(=C\CCC(=O)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
