3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
3.2022 -0.5247 -0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -1.1508 -1.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 0.8963 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 3.7831 0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 4.5846 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -2.6004 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -1.9700 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 -1.6277 -0.0632 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1187 -2.9910 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -2.3600 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 -2.2645 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7916 -1.6671 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5219 -2.3036 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 -0.5622 -0.2121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5216 0.6910 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7409 0.6700 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 0.9855 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6129 2.2014 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 2.4797 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 3.7305 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 -3.4518 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -2.9988 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 -1.1267 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 -1.5638 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6736 -1.2849 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2469 -3.3979 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -3.8320 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 -1.9392 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -2.6014 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0951 -3.1225 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6458 -1.5432 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 -1.2725 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5399 -2.4678 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5468 -2.7444 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3171 -0.2564 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9413 1.4057 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 1.4343 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0343 -0.4833 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 0.3195 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 2.8921 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 1.8045 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 4.5988 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6S,8E,13R)-13-formyloxy-6-hydroxytetradeca-2,4,8-trienoic acid
4.2 InChl
InChI=1S/C15H22O5/c1-13(20-12-16)8-4-2-3-5-9-14(17)10-6-7-11-15(18)19/h3,5-7,10-14,17H,2,4,8-9H2,1H3,(H,18,19)/b5-3+,10-6+,11-7+/t13-,14+/m1/s1
4.3 InChlKey
ZHWAJMLDYDGIET-CXKMQWOOSA-N
4.4 Canonical SMILES
C[C@H](CCC/C=C/C[C@@H](/C=C/C=C/C(=O)O)O)OC=O
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
