3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
6.8071 0.5427 1.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 1.3221 -0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 -0.9391 -0.7161 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2957 -0.6419 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6056 -0.8065 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0166 -1.8194 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8057 -0.4797 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3141 0.1488 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 0.8827 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 -0.2654 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 1.5482 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 1.2266 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9157 0.6566 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 0.3140 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 1.3184 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8866 0.5249 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2934 0.3718 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1104 -0.4221 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5162 -0.5765 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3354 -1.3692 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7886 -1.5370 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9731 -1.7004 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8168 0.0628 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3348 -2.7687 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5402 -1.6934 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 -1.8886 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2460 -1.3586 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3128 -0.3204 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0251 0.4009 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 -1.8774 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 0.6397 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 -0.2050 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 1.2092 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 -1.3231 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4472 2.6339 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0726 1.2297 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 2.2821 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 1.7125 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2672 -0.7394 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4808 1.8702 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5014 -0.0396 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6824 0.9358 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7217 -0.9862 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9100 -0.0152 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9513 -1.9347 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0053 -2.5879 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1061 -0.9404 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3858 -1.2324 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 31 1 0 0 0 0
2 8 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide
4.2 InChl
InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+
4.3 InChlKey
CRPPMKFSMRODIQ-FMBIJHKPSA-N
4.4 Canonical SMILES
CC=CC=CC=CCCC=CC=CC(=O)NCC(C)(C)O
4.5 lsomeric SMILES
C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)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
