3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 0 0 0 0 0 0999 V2000
-0.7703 5.2691 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 3.2111 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 0.8234 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 2.2765 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 0.9531 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 2.5062 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 -0.3200 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 3.8665 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 -1.5790 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -2.5378 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1729 4.0546 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 -2.5720 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 -2.5814 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 -1.6278 -2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 -0.4313 -2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 -0.6706 -2.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7152 -1.2614 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 -1.9043 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0178 -0.5453 -2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 -0.7970 2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 -1.0834 2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 -0.2534 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -0.7706 -2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -0.6423 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 -3.3829 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 2.3038 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 3.0978 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 0.9551 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 0.9260 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 1.7233 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 2.4192 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -0.2652 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 -0.3593 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 3.9614 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 4.6641 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -1.7302 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -3.3953 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -3.5161 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 -1.8024 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 -3.4215 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 -1.7280 -3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 5.3794 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 0.4026 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5232 -0.0863 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -0.9338 -3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 -2.2398 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8021 -1.3588 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 -1.7549 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -1.5597 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 -0.1930 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 -0.2798 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 -0.7152 3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5593 -1.0778 -3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4355 -0.8756 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 -3.7767 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -3.5619 3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5038 -3.9568 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 42 1 0 0 0 0
2 11 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 2 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 50 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z,10Z,13E,15Z,19Z)-17-oxodocosa-7,10,13,15,19-pentaenoic acid
4.2 InChl
InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11+,15-3-,19-16-
4.3 InChlKey
PWVSFTLICCBISU-SEQVKQOISA-N
4.4 Canonical SMILES
CCC=CCC(=O)C=CC=CCC=CCC=CCCCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\CC(=O)/C=C\C=C\C/C=C\C/C=C\CCCCCC(=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
