3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
4.8410 -0.2798 -2.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 0.9454 1.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 -1.9143 -1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -1.3968 0.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 -3.1185 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4667 1.1314 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0499 2.8114 -0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3226 -0.4368 -0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2352 -0.1520 1.2849 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7381 -0.3071 -0.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2020 0.9191 -1.4574 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7707 -1.8558 -0.5067 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6194 1.1486 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 -1.3422 2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 -2.2630 0.4274 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0247 -2.2373 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7226 -1.1984 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6409 1.2580 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2558 1.8093 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -3.2538 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 -1.9646 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2548 3.0860 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5732 4.1607 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8883 3.5684 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 -0.9258 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 -1.2261 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0947 -0.2590 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3975 -0.5535 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4879 0.3671 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7908 0.0723 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8459 1.0223 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1451 0.7194 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2437 1.6656 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 0.2900 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 1.7724 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 -2.6098 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 1.1676 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2086 1.8332 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 -1.9212 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 -1.0423 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 -3.2905 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2722 -3.2524 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -1.9016 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3826 -2.2202 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0241 -0.7893 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6378 -1.3122 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2400 0.3937 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7777 1.9700 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7585 1.0705 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1483 -3.7905 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3782 -3.7933 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 -3.2249 -3.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 3.8012 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3133 4.8876 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8487 4.6904 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3708 2.7503 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1338 4.0100 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6514 4.3231 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 0.0671 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 -2.2281 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7944 0.7424 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6870 -1.5594 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 1.3664 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0896 -0.9233 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5485 2.0138 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4468 -0.2710 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1854 1.7715 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 33 1 0 0 0 0
6 67 1 0 0 0 0
7 33 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 2 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 2 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
27 28 2 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
31 32 2 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
4.2 InChl
InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
4.3 InChlKey
NGGMYCMLYOUNGM-CSDLUJIJSA-N
4.4 Canonical SMILES
CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C
4.5 lsomeric SMILES
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C
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
