3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
1.7589 -0.7058 -1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6658 2.6539 -0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 -2.7201 -0.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0742 0.8748 -0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 0.5244 -0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3981 0.4818 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 0.3685 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 0.5997 0.5690 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1195 0.2918 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 0.1445 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 0.1015 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 -0.8250 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 -0.0127 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 -1.5667 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0170 1.3551 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1922 -0.0282 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1457 -1.4231 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4380 -0.1145 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 1.3429 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4267 -0.3784 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3347 1.3863 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9114 1.2334 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 -0.5264 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 1.0438 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 1.1969 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0517 -0.5602 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 0.9855 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -0.7717 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5947 -0.7502 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 1.0099 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9140 0.8283 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8269 -0.9275 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2522 0.8791 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1824 -0.8787 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 -0.8530 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 -2.4867 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4314 -1.0290 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3369 -0.1229 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5011 0.7423 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3622 3.1659 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 40 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
4.2 InChl
InChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)
4.3 InChlKey
VCWLZDVWHQVAJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)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
