3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-1.7647 -1.1303 -1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -0.0940 1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 -0.0098 -0.6993 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 0.1927 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 -0.7336 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0894 1.2033 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0151 -0.5950 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 -1.5035 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4943 -2.4523 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 2.2865 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 -0.2101 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 3.0999 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 -1.8915 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 0.9948 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 -2.3511 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 0.2476 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9532 2.3956 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8413 -3.8513 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 1.0062 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 2.0511 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 1.3447 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 0.7503 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 -1.2810 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 -1.4717 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2367 1.8542 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9186 1.8499 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3824 0.7015 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8062 0.0767 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7970 -1.3040 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4016 -1.1610 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5649 -1.9915 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 -1.3156 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -3.3922 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 -2.6857 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 0.3155 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6121 2.1048 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3030 2.8830 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -0.2795 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 4.0567 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 3.3403 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2885 1.0651 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 -2.0290 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1098 -1.8423 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 2.1602 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 -4.1814 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 -4.1392 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 -4.3921 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 1.2594 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 2.2914 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 1.0813 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 35 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
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 3 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 3 0 0 0
17 44 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 21 2 3 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
4.2 InChl
InChI=1S/C18H29NO2/c1-4-17(20)13-11-9-7-5-6-8-10-12-14-18(21)19-15-16(2)3/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,19,21)
4.3 InChlKey
FUSIHPXPVQSRQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)CCC=CCCC=CC=CC(=O)NCC(C)C
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
