3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
2.5383 2.7960 -1.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 3.2692 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2397 3.1236 -1.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2430 -2.2662 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 4.4750 2.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3918 -1.2831 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 -1.6435 -0.4715 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3159 0.1899 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 -1.8780 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 -0.5875 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 1.1773 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6448 -1.4954 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5649 -2.1848 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 0.6722 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -2.7693 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 -1.0244 -2.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -2.9928 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 -2.6768 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -3.6043 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9341 -2.8547 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 -1.5489 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 -0.9502 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 0.6585 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 2.1800 -0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6653 -0.0056 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 2.7635 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 2.5717 -0.3232 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5846 -1.4130 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3024 3.4851 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0897 3.8164 1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3289 -2.5835 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 0.3051 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 0.4669 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 -2.3758 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 -0.9233 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 2.1117 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 1.4277 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7563 -2.5524 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6054 -0.9273 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 -1.1912 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 -3.2426 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5663 -2.0653 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 -1.9365 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9858 1.3847 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 -2.3615 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2847 -3.7456 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 -0.7977 -2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 -0.4855 -3.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0519 -2.0879 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -2.2723 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 -4.2546 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7238 -4.2476 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -2.8237 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 -3.2764 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 -3.5811 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0886 -0.8223 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 -1.7401 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 0.2413 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6898 0.4170 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 2.4373 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1745 0.3329 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 1.5160 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 -0.9427 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 3.7821 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 2.4641 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9873 2.6717 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 65 1 0 0 0 0
2 27 1 0 0 0 0
2 30 1 0 0 0 0
3 27 1 0 0 0 0
3 66 1 0 0 0 0
4 28 2 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 2 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2E)-2-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]propylidene]-6-methyl-8-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-5-enal
4.2 InChl
InChI=1S/C25H36O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7-8,11,15-16,21-22,24,27,29H,5-6,9-10,12-14H2,1-4H3/b17-7+,19-11+/t21-,22-,24-/m1/s1
4.3 InChlKey
XJKDZNIKFFJKMU-NPPLXCEOSA-N
4.4 Canonical SMILES
CC1=CCCC([C@@H]1CC/C(=C/CC/C(=C\C[C@H](C2=CC(=O)O[C@H]2O)O)/C=O)/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
