3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 59 0 0 0 0 0 0 0999 V2000
-11.8100 -0.9463 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5574 0.5026 -1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5934 -0.4210 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4748 0.9861 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9703 -1.6526 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0107 -2.0656 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9602 1.8190 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1863 0.6697 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7611 -1.2676 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3631 -3.3122 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 1.0463 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 0.6874 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 1.0136 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3097 0.6283 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 1.8345 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 0.8967 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4442 0.6649 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 0.4512 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5263 0.1351 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4856 1.4651 1.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9119 0.2233 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9909 -0.3023 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3769 -0.2160 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4327 -0.7567 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4455 -1.5668 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7589 -0.5170 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0734 1.3765 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1149 -0.0175 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1899 0.1620 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2974 -0.7496 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4264 -2.2759 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6880 2.5594 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1653 2.3819 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4435 1.1937 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 0.0598 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0531 -0.7943 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4255 -0.4953 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3977 -1.9389 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1172 -3.9907 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8214 -3.8503 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6469 -3.0622 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 1.6395 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5923 0.0858 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 0.0372 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 2.7995 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 2.0708 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 1.3082 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 1.4763 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 -0.1323 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 -0.4295 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 2.4736 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 0.9764 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4878 1.5903 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1033 0.7797 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8040 -0.8596 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5334 0.3504 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0536 -1.0685 -2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4541 -1.7251 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8768 -2.5554 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7497 0.0789 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 5 1 0 0 0 0
3 29 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 2 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E,10E,12E,14E)-2,7,11,15,19-pentamethylicosa-2,4,6,8,10,12,14,18-octaenal
4.2 InChl
InChI=1S/C25H34O/c1-21(2)12-9-15-23(4)17-11-19-24(5)18-10-16-22(3)13-7-8-14-25(6)20-26/h7-8,10-14,16-20H,9,15H2,1-6H3/b8-7+,16-10+,19-11+,22-13+,23-17+,24-18+,25-14+
4.3 InChlKey
CTKROHWZDNWNMY-MSWJQUEKSA-N
4.4 Canonical SMILES
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=O)C)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=O)/C)/C)/C)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
