3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
-5.9354 -1.0918 1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6700 1.0619 -1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9554 1.3367 -0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4497 -0.0242 1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2163 1.4381 0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3036 -0.0238 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 0.1169 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5127 0.3935 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 -0.3981 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8832 0.1951 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 -0.3071 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0934 0.5601 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 -0.8888 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4331 0.2943 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0201 -0.8363 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6405 0.5846 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -1.3834 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9728 0.2521 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 -1.2631 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5534 -0.5268 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8420 -0.3827 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8383 0.3775 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1535 0.5153 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 -1.0679 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 0.5777 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 1.1685 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0082 -0.4478 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4044 1.4501 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4964 -0.1732 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 0.1697 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 -1.4440 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9176 0.7856 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9729 -0.8562 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2353 0.7429 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5076 -0.8394 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0316 1.6190 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0483 -0.0161 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 -0.3275 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -1.9285 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 0.9037 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4696 -0.7549 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -1.4026 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2244 0.2039 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6361 1.6439 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5523 0.0075 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0437 -2.4434 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 -0.8681 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0267 -0.8102 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7986 0.4803 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1137 0.8356 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -1.8324 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3836 0.0189 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8132 -0.9518 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0085 0.6249 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0264 2.2967 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 53 1 0 0 0 0
2 22 1 0 0 0 0
2 54 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 55 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 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 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 2 3 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 3 0 0 0
22 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydroxyoctadeca-2,4-dieneperoxoic acid
4.2 InChl
InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)23-22/h14-15,19-20,22H,2-13H2,1H3
4.3 InChlKey
MNKDEUFNXFPSTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(=C(C(=O)OO)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
