3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 1 0 0 0 0 0999 V2000
4.1929 -3.1990 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 -1.1295 -1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0726 -1.4947 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8639 -0.6601 -1.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 -1.4084 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 -1.6530 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 -1.3527 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7961 -1.6941 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2693 -1.1864 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 -1.9243 0.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4490 -1.1680 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7723 -1.0092 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 -0.8448 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 0.5787 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 -1.0309 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6550 1.4946 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6858 2.2103 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7087 3.1289 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 3.1980 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 2.8576 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 2.9016 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 3.3853 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 -0.4660 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -2.2058 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 -2.6020 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 -0.8686 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -0.5241 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9263 -2.2737 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 -0.7650 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 -2.5105 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -0.2600 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4068 -2.0083 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 -1.9229 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 -0.3468 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4598 -2.0959 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -1.8346 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 -0.0644 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6519 0.9184 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5050 0.5893 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5561 -3.2025 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 1.5752 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 2.1474 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 4.1384 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5563 2.8239 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8229 -1.4988 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 3.5648 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7836 2.5021 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5597 1.8977 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 3.5499 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 2.7385 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2035 3.3732 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 4.4106 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 40 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 17 2 3 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 3 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-10-oxooctadeca-12,15-dienoic acid
4.2 InChl
InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,17,20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)
4.3 InChlKey
NJAYHLDXCVDTEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CCC=CCC(=O)C(CCCCCCCC(=O)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
