3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
3.9007 0.9876 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 2.5443 -1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -3.0493 0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7282 -4.3969 -1.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 -1.1922 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2000 -1.6986 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -0.6290 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 -2.5365 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -0.8510 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 -1.7149 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 0.1763 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 -0.1121 2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7660 -2.3600 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5878 1.6587 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -0.2570 -2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 2.4790 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 3.2993 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 4.1680 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 -0.0793 -0.0205 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6007 3.8560 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 2.4606 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 0.0171 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 2.3572 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2889 2.2808 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5935 1.4122 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 -1.3730 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6314 -1.7729 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 -2.2990 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 -3.3753 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8765 -0.8455 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2397 -2.2859 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7404 -2.8909 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 -3.4309 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6336 -1.0611 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8767 -2.4020 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5207 -0.1789 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -0.0121 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 -0.5159 3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 0.7518 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 0.2268 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 -2.8488 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7246 -2.0202 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 -3.1229 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 1.8666 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 2.0226 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4251 0.2462 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3274 -1.0496 -3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 0.4850 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 3.3739 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 4.1040 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 5.2113 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3089 0.0109 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4117 4.5807 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 3.9976 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 -0.2412 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 -0.6774 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1359 1.5573 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4512 3.2828 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 2.1211 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 3.0100 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7798 1.5491 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 -1.0865 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 -1.9038 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -2.2906 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6142 2.9269 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
2 65 1 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 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 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 2 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 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 28 2 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C25H36O4/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19-11-13-22(29-24(19)27)20-15-23(26)28-16-20/h7,11,15,22,24,27H,5-6,8-10,12-14,16H2,1-4H3/b17-7+/t22-,24-/m1/s1
4.3 InChlKey
SFCKEJIXMBMGDU-MAMCSORUSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)OC3)/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
