3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 72 0 1 0 0 0 0 0999 V2000
-2.2450 -0.3004 0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -2.0904 -1.8203 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 1.7697 2.8363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7424 4.0367 -2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4214 -2.4000 1.4193 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0551 -2.9432 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1796 -3.9777 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 -4.5599 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9092 -1.3174 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3374 -1.8063 2.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 -3.5171 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 -1.5747 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3082 -3.3606 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7762 -2.7562 -2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 -0.4853 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 -2.4075 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 -1.8962 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 -0.3910 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 0.6404 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 1.8117 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 0.3160 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 2.3753 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 2.3284 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2539 0.3138 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 2.9491 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 2.8552 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8590 0.9194 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5348 1.6972 -2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7318 3.4760 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 3.4290 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 2.8145 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 4.0516 -2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1569 -3.2130 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 -2.1149 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -3.4287 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8125 -4.8067 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6980 -3.5328 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 -5.2639 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 -5.1608 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 -1.0066 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 -2.5740 3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 -1.3771 3.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0219 -1.6940 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1683 -2.5233 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 -3.9500 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 -1.9828 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 -2.2452 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 -3.4427 -3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 -0.6380 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 -2.3108 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2276 -2.2724 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 2.0893 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 2.3135 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 -0.2499 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0762 0.5794 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8950 1.2123 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6636 -0.3311 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 2.9580 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9478 0.8123 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4856 0.2788 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 1.9480 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 1.4379 -3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6133 1.8195 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 2.6566 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 3.8431 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 1.8089 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 3.0775 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 3.5216 2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 1.3590 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8126 4.5334 -3.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7359 4.6554 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3452 3.0372 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 2 0 0 0 0
3 23 1 0 0 0 0
3 69 1 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 19 2 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 29 2 0 0 0 0
25 58 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6E,11R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione
4.2 InChl
InChI=1S/C28H40O4/c1-19(2)11-14-27(30)22(5)10-8-9-20(3)15-25(29)16-21(4)12-13-24-18-26(32-7)17-23(6)28(24)31/h11-12,15,17-18,22,31H,8-10,13-14,16H2,1-7H3/b20-15+,21-12+/t22-/m1/s1
4.3 InChlKey
JPGDEUMQAOEBRT-REANKJARSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)C/C=C(\C)/CC(=O)/C=C(\C)/CCC[C@@H](C)C(=O)CC=C(C)C)OC
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
