3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 1 0 0 0 0 0999 V2000
-1.4706 -1.4427 -1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 2.1155 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 1.1214 -1.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -2.4335 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 -2.1176 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 -2.6189 -0.9631 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0460 -1.9129 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 1.7746 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 3.1641 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 1.6385 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 -2.9443 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 -1.6893 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 3.3730 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6931 0.2403 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 2.4851 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -1.4894 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 -1.8843 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 -0.8187 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 2.7560 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8623 -1.2265 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 1.9098 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -3.3360 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -1.6017 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3422 -2.9340 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -1.2163 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0819 -3.4375 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -1.0548 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 -2.7903 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 1.0326 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 1.5493 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 3.9120 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3434 3.3776 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4219 1.8804 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 2.3735 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5091 -3.0753 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 -3.8991 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7665 -2.5530 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 -0.8177 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 4.4229 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3973 3.2205 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7829 0.2312 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 0.0249 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 1.4312 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 2.6110 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 -0.6432 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 -2.3778 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 -2.0008 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2741 -0.7054 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 3.8079 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0769 2.5512 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 -1.6125 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8867 -0.3234 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 -2.0668 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5592 -1.0871 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5963 1.5618 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 51 1 0 0 0 0
2 21 1 0 0 0 0
2 55 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 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 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-12-hydroxyoctadec-9-enoic acid
4.2 InChl
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+
4.3 InChlKey
WBHHMMIMDMUBKC-FMIVXFBMSA-N
4.4 Canonical SMILES
CCCCCCC(CC=CCCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCCCC(C/C=C/CCCCCCCC(=O)O)O
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
