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
4.8548 -0.5149 0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 -2.2172 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 -0.3955 1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 1.0000 -0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3531 2.4824 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 0.9336 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 0.2025 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8123 2.5849 -2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 3.2663 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 -0.4764 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 -0.8586 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 -1.6489 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 -1.1874 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 -1.3093 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2289 -0.2895 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -2.7020 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 0.0671 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 1.0627 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 0.5655 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3301 2.9852 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 1.5698 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 1.3406 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 0.5492 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 2.1762 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 2.0449 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 3.6311 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 2.8564 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 4.3088 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 3.2851 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 -0.4312 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 -1.1109 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 -1.1644 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7136 -2.2322 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 -1.0191 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 0.6421 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7856 -0.6814 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5995 -2.9853 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -3.3031 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4419 -0.9622 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9892 1.2160 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8335 2.0165 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8676 0.6803 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 39 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 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 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 2 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 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
17 18 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,4R)-7-methylidene-10-oxo-4-propan-2-ylundec-5-enoic acid
4.2 InChl
InChI=1S/C15H24O3/c1-11(2)14(9-10-15(17)18)8-6-12(3)5-7-13(4)16/h6,8,11,14H,3,5,7,9-10H2,1-2,4H3,(H,17,18)/b8-6+/t14-/m1/s1
4.3 InChlKey
BPCRVQOBIAIVSF-IZPAUZPXSA-N
4.4 Canonical SMILES
CC(C)[C@@H](CCC(=O)O)/C=C/C(=C)CCC(=O)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
