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
-3.0990 2.2904 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5939 0.7412 1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 -0.1150 2.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 -0.4256 -0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -2.2575 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 -2.5288 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 -1.3745 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -3.4317 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 -1.1481 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 -3.7070 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 -0.2423 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -2.4717 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -2.0605 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4463 -0.8230 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 1.5002 0.6162 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9610 0.1537 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1995 1.3193 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9611 -0.0016 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 2.6408 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4302 3.1429 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 4.4617 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 4.3371 -2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -3.2151 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 -1.7812 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3850 -1.5671 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 -2.9932 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 -1.8455 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 -0.4093 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 -2.9751 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -4.3898 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 -2.1140 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 -0.7039 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -4.4008 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -4.2206 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0126 0.7316 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 -0.6996 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9086 -1.8937 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 -1.0812 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 -0.3349 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5879 -2.6464 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2511 2.0090 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 0.7805 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 0.7155 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3468 3.2442 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 2.5345 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 1.8664 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 5.1993 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 4.8381 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5366 0.8929 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 3.6240 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 5.3068 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 4.0006 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 46 1 0 0 0 0
2 18 1 0 0 0 0
2 49 1 0 0 0 0
3 16 2 0 0 0 0
4 18 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 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 3 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 40 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
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 20 2 3 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 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
13-hydroxy-12-oxooctadeca-9,15-dienoic acid
4.2 InChl
InChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16,19H,2,4-7,9,12-15H2,1H3,(H,21,22)
4.3 InChlKey
CXXMQDYRBRVCTH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CCC(C(=O)CC=CCCCCCCCC(=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
