3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 57 0 1 0 0 0 0 0999 V2000
4.1537 -2.5554 1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1722 3.2621 0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 2.9881 -1.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3140 -0.2342 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -1.2229 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 -0.7017 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 0.4367 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -1.4954 0.9593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6305 1.0967 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 -2.5693 -2.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 1.5449 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 2.0837 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 -3.5454 -3.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -2.0877 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8500 2.1952 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 2.6662 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 1.3451 1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 -1.8395 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 0.6243 2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 -2.4073 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -1.2583 2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9794 -0.5381 2.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 -2.1539 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 4.3663 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1482 -0.0659 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 -0.6724 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 -1.3834 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9076 -0.7786 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1863 -1.3943 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8868 -0.3004 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 0.0440 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 0.8583 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 -0.8485 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7517 0.9471 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 1.5328 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3732 -3.0272 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8010 -2.4050 -3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 1.1488 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 1.9570 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1253 2.7361 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 -3.7621 -2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 -4.4883 -3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 -3.1362 -4.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -2.7467 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5588 2.9515 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4618 0.6534 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 2.0242 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 -2.1538 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -1.1886 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1945 1.0824 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 -3.0857 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5903 -1.8805 3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -0.5237 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 -0.9906 3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5067 -2.6590 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0927 5.2108 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1049 4.0808 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 4.6618 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 48 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 2 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 2 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 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 20 1 0 0 0 0
18 49 1 0 0 0 0
19 22 2 0 0 0 0
19 50 1 0 0 0 0
20 23 2 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
4.2 InChl
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24-2/h7-8,10-11,13-15,17,20,22H,3-6,9,12,16,18-19H2,1-2H3/b8-7-,11-10-,14-13-,17-15+
4.3 InChlKey
RWLSHOXCJVZJMD-IQTJLPEBSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CC=CC(CCCC(=O)OC)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)OC)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
