3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-2.4728 -2.0475 -0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8352 -0.0339 0.7903 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6077 1.3430 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 0.0753 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 2.6093 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 1.3299 -1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 -1.0934 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 -1.8057 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 -1.8699 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -0.9513 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 -1.8815 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4914 -0.6889 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 0.4634 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 0.6853 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 1.7995 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8067 2.0662 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 1.3514 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 -0.8122 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 0.0867 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 2.7076 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 2.6132 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5788 3.4993 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 2.1841 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1538 0.4190 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 1.3897 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 0.6834 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 -2.6609 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 -0.9056 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 -2.0050 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 -2.7743 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -2.7556 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 -0.0798 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 -0.7806 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 1.2734 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 -0.1170 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 2.6331 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9146 1.2048 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7874 2.2939 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 2.9234 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 32 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide
4.2 InChl
InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6-,11-10+
4.3 InChlKey
BXOCHUWSGYYSFW-HVWOQQCMSA-N
4.4 Canonical SMILES
CC=CC=CCCC=CC(=O)NCC(C)C
4.5 lsomeric SMILES
C/C=C/C=C\CC/C=C/C(=O)NCC(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
