3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 1 0 0 0 0 0999 V2000
6.7222 1.1531 -0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7530 -1.5480 -1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -1.4431 -1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 -3.0404 -1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1180 1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7344 0.1206 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 0.7842 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2884 -0.2577 -1.5713 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9269 0.0681 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1128 -1.3273 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 -2.2176 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 -2.3286 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6094 -0.8173 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8850 -2.6844 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6437 2.0331 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -0.3724 -1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0832 -0.4511 2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 0.9629 2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 2.0448 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0312 0.8777 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8789 1.7011 3.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3972 -2.5852 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 3.2377 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 0.8649 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1712 3.2397 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 2.0534 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 2.0501 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 0.6293 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 0.2276 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9813 0.0898 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5653 0.4674 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7277 1.1184 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0166 0.0059 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1685 -1.5616 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 -2.8084 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 -1.1942 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6062 -3.3402 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8528 -1.8707 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 -2.0747 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 -3.7307 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1707 2.9535 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9291 -1.2076 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 0.9357 3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 1.5168 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 1.0911 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2359 0.3388 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 1.7887 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4264 -1.7130 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5739 2.7143 3.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2227 1.1898 4.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7268 1.7833 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 4.1699 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1398 -0.0594 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 4.1742 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 2.9798 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 1.0984 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 -2.9572 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 46 1 0 0 0 0
2 8 1 0 0 0 0
2 48 1 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 57 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 2 0 0 0 0
13 38 1 0 0 0 0
14 22 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7S,8E,10Z,12E,14E,17S,19Z)-7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid
4.2 InChl
InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1
4.3 InChlKey
CTWAHHIYDLSAPS-UHJGEWICSA-N
4.4 Canonical SMILES
CC/C=C\C[C@@H](C(=O)/C=C/C=C/C=C\C=C\[C@H](C/C=C\CCC(=O)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
