3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
4.4298 0.6787 -1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2514 -1.7856 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 0.2039 1.1507 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7755 1.4306 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 0.5808 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2677 1.7644 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9526 2.7199 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -0.9625 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 -2.4277 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 -1.1226 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7819 -2.5520 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -2.1958 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 -1.3040 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6307 -0.3051 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 -0.3307 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6633 0.6111 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 0.5860 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6470 1.5849 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6084 2.8255 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0953 -0.3381 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 1.1288 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5995 2.3447 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4936 2.3372 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 0.8491 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 3.3294 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1866 3.3222 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 2.5067 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4974 0.8316 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6247 1.2246 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0782 -3.3616 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -1.6352 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 -0.3544 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 -2.8790 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 -3.3667 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 -2.9642 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9379 -1.2108 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 0.5678 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8031 -1.1971 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 1.4901 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8536 -0.2855 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4452 1.4956 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7623 2.6012 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4187 3.4944 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6708 3.3732 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 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 28 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 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 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 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide
4.2 InChl
InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+
4.3 InChlKey
LHFKHAVGGJJQFF-JRNWQWJGSA-N
4.4 Canonical SMILES
CC=CC=CC=CCCC=CC(=O)NCC(C)(C)O
4.5 lsomeric SMILES
C/C=C\C=C\C=C/CC/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
