3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 69 0 1 0 0 0 0 0999 V2000
7.6523 -0.0652 0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9854 2.7578 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3937 4.0293 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3967 2.4825 -0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4071 -0.2531 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0084 -1.4718 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4524 -2.1898 -0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8711 1.0752 0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9448 -0.9202 0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7635 2.0694 0.6336 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6248 2.7712 -0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8965 0.6160 0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3434 1.9384 -0.0677 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6122 0.4859 -0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9485 -0.1383 0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 -1.5772 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 -2.2242 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 -3.6520 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -1.5772 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 -2.0988 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 -1.3688 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -1.8035 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9957 -3.2142 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 -0.9232 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 -1.1316 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1407 -0.1789 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5642 0.4925 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5621 -0.3874 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9392 0.0576 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3723 1.9014 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0585 0.7863 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3777 0.2654 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5613 0.8958 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6578 2.3276 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8358 0.2233 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5781 2.1100 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9169 2.9942 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1806 0.5652 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8907 1.9941 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8795 0.4207 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6764 -0.1723 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9381 0.3165 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8627 3.6810 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6504 4.4547 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 1.9248 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6802 -1.9341 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 -3.8377 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2258 -4.3237 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 -3.9307 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 -0.5474 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 -3.1245 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6779 -0.3431 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 -3.9350 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 -3.3619 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 -3.4793 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 0.0727 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 -2.0985 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 0.7881 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8181 -1.3827 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0418 -0.9639 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 2.1665 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7545 2.6248 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9009 2.0448 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9815 1.8021 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3858 -0.7673 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7066 2.8173 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1440 2.9332 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2519 2.3985 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7311 0.6640 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 11 1 0 0 0 0
3 44 1 0 0 0 0
4 13 1 0 0 0 0
4 45 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 46 1 0 0 0 0
7 16 2 0 0 0 0
8 35 1 0 0 0 0
8 69 1 0 0 0 0
9 35 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 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 25 1 0 0 0 0
24 56 1 0 0 0 0
25 26 2 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
32 33 2 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
4.2 InChl
InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1
4.3 InChlKey
ZVGODNZUEWDIPM-YXRLTKITSA-N
4.4 Canonical SMILES
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC=C(C)C(=O)O
4.5 lsomeric SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\C)/C(=O)O
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
