3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
4.1753 -3.6096 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0661 1.0128 1.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7289 -0.1716 0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2145 1.1432 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5825 -2.3006 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -1.9018 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6477 -1.2632 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 -2.9635 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 -1.6297 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 -2.5951 -0.3322 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1126 -0.5971 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 2.6154 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9749 2.5327 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 2.8258 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5126 -0.9709 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 2.2850 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 -1.2918 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 2.8939 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5948 1.0029 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1793 -0.2614 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8844 3.1268 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4932 0.1179 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8457 -3.2628 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5953 -2.4513 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 -0.9349 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 -1.7661 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 -0.2906 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 -1.1437 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -3.9260 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7960 -3.1359 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 -1.7389 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3314 -2.6064 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3949 -2.5699 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 -0.4687 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 0.3743 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 3.4409 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 1.6959 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 1.7396 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 3.4706 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 2.0083 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5135 3.7528 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8375 -1.8982 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 -1.1105 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7585 3.1200 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0811 2.2447 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -1.2179 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 1.9593 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1837 3.6992 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 -0.2939 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 -4.4511 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 4.0806 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 2.3292 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 3.1484 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3757 0.5370 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 50 1 0 0 0 0
2 19 2 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 22 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 17 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 2 3 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
20 49 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-12-oxooctadec-10-enoic acid
4.2 InChl
InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22)
4.3 InChlKey
YTQIAEGEKPKZHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(=O)C=CC(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
