3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 63 0 1 0 0 0 0 0999 V2000
-1.2517 2.9789 0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 -1.1802 -1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 -2.2060 0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1500 1.0600 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 -1.6838 1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2165 1.9142 -0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0092 -0.7802 0.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0932 0.7627 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 -1.5432 -0.6119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9072 1.5960 0.5620 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8530 -1.2783 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5425 -1.3032 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.3242 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 0.9453 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1779 0.0806 -0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3009 -0.2711 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7265 -1.3333 -0.2704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5339 3.7810 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 0.3210 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 0.6994 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 -1.4109 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 0.0316 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6756 -3.2804 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8594 -0.3289 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4312 0.9752 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3450 1.0771 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8839 -3.0921 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7179 1.4172 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7947 0.7273 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 -1.0584 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 1.0941 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 1.0611 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 -2.6164 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8037 1.3716 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 -2.3726 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9197 -0.9170 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 -0.9375 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 1.4638 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 -1.7629 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 0.2643 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 0.8094 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9050 0.4208 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 -2.0269 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 0.2008 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 4.8182 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 3.7373 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 3.4880 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 0.8327 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4464 -2.3720 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0521 -0.6113 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 -3.9626 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9996 -3.8429 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 -2.9422 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8453 -0.3972 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9396 1.7272 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 -3.2979 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7791 -3.5192 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 -3.5700 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8540 2.5039 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8227 1.1266 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7039 -0.3626 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7872 1.0031 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7349 1.0186 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 27 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-[(1E,3E,5S,7R,8S,9Z,11E)-8-hydroxy-5,9-dimethoxy-7-methyltetradeca-1,3,9,11-tetraenyl]-3-methoxy-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C23H34O6/c1-6-7-8-13-21(28-5)23(25)17(2)16-18(26-3)11-9-10-12-20-19(27-4)14-15-22(24)29-20/h7-15,17-20,23,25H,6,16H2,1-5H3/b8-7+,11-9+,12-10+,21-13-/t17-,18-,19-,20-,23+/m1/s1
4.3 InChlKey
SCULYIZXJXVKHD-MKEDDXCJSA-N
4.4 Canonical SMILES
CC/C=C/C=C(/[C@H]([C@H](C)C[C@@H](/C=C/C=C/[C@@H]1[C@@H](C=CC(=O)O1)OC)OC)O)\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
