3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 71 0 1 0 0 0 0 0999 V2000
-4.4636 -1.9436 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 -1.6756 -3.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 2.5815 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9609 1.8739 -1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3181 -1.2226 -1.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0674 -1.9689 -1.7786 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4344 -1.0962 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7399 0.3063 2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 0.4384 3.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5660 0.0736 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7879 -1.5372 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -2.3094 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 -1.6782 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5406 1.5765 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 -2.3877 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 -2.1367 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3031 1.4330 2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 2.5062 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 -3.8032 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 2.3608 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 2.9543 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8549 -1.4620 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 2.4043 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 2.1823 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 2.2693 -2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 -1.9051 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6599 2.0471 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 2.0907 -2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 2.3131 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 -3.1710 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7427 -1.1141 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 -0.2297 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2321 -3.0470 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 -0.4917 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3415 1.2146 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6208 0.5854 4.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 -0.5082 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 0.9835 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 -0.4668 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 -1.9056 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 -0.5877 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -2.9309 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 -2.2611 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6210 -3.0326 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 -3.2246 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -1.9114 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0899 0.4195 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 3.5218 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 2.4364 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7905 -4.2955 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 -4.0880 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 -4.2167 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2567 -1.4542 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 3.2173 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 3.7375 2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7863 2.9830 3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -0.7153 -3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1435 -0.5192 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 2.1466 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 1.9842 -3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4699 1.5364 -3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2927 2.1401 -4.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2012 3.2950 -3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1703 -2.9517 3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3739 -3.6748 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1185 -3.8744 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5734 -0.8207 2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9160 -0.2002 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6563 -1.7156 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 2.6086 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 1.8713 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 53 1 0 0 0 0
2 6 1 0 0 0 0
2 57 1 0 0 0 0
3 23 1 0 0 0 0
3 70 1 0 0 0 0
4 27 1 0 0 0 0
4 71 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 32 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 2 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
24 27 2 0 0 0 0
24 59 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2E,6E,8S,9S,10E)-8,9-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylbenzene-1,4-diol
4.2 InChl
InChI=1S/C27H40O4/c1-18(2)9-7-11-20(4)15-25(29)27(31)21(5)12-8-10-19(3)13-14-23-17-24(28)16-22(6)26(23)30/h9,12-13,15-17,25,27-31H,7-8,10-11,14H2,1-6H3/b19-13+,20-15+,21-12+/t25-,27-/m0/s1
4.3 InChlKey
FWIYTPUZGPTWRX-LRXIOKGPSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/[C@@H]([C@H](/C=C(\C)/CCC=C(C)C)O)O)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
