3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
-2.8206 -1.2075 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -1.5957 -1.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 2.5780 -1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 -5.1397 -0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0000 1.2021 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 -3.0107 1.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 -1.4930 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 0.6771 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -0.6828 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6436 -2.9145 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 2.7085 0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4788 0.4669 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 -0.8952 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6278 1.2516 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -3.8626 -0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8820 1.4904 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 1.0950 -2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 3.8126 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 -3.9615 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 -3.3859 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 2.2443 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 1.9310 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -2.5440 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 1.7712 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 4.3306 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 2.7351 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6521 -4.9191 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2758 2.3202 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 0.6867 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8342 2.1868 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2219 1.1250 2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -0.1860 2.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 1.1853 2.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 3.1239 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9840 -3.6230 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 1.7227 -3.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 0.3460 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6337 4.6509 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7824 3.4449 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 -4.3040 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 -2.9703 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -4.4228 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 1.8443 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 1.4490 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7929 3.0718 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 2.7818 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 4.7172 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2910 5.1501 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 3.5577 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 2.8419 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 3.7387 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 -4.6453 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 -4.8839 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 -5.9516 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 -1.0848 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 2.8402 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 -5.6971 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 1.4028 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 3.0902 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 1.1299 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2086 0.0321 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0251 0.0565 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 3.0846 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8002 -0.3855 3.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 -0.9976 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -0.2308 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 0.3962 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 1.0462 3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 2.1431 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 14 1 0 0 0 0
3 56 1 0 0 0 0
4 15 1 0 0 0 0
4 57 1 0 0 0 0
5 16 2 0 0 0 0
6 23 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
10 15 1 0 0 0 0
10 20 2 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 25 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 27 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 2 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]chromen-2-one
4.2 InChl
InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+/t17-,20-/m1/s1
4.3 InChlKey
PVNISOOZUQFLJH-OKBDBCGNSA-N
4.4 Canonical SMILES
CC[C@@H](C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2[C@@H](CC)O)O)C/C=C(\C)/CCC=C(C)C)O
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
