3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
4.6161 -2.2768 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0435 -1.6188 -2.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 -1.0742 -0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 2.7003 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 2.6626 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 3.4303 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8634 1.9606 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 3.5348 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1256 1.8744 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5943 2.1940 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 1.1186 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3997 -0.2583 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 1.3355 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 1.8216 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4564 -0.9319 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2283 1.1481 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 0.0968 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3707 -0.2288 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -0.9995 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 -0.7330 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 -1.1905 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -2.4773 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 -3.6152 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6789 -4.2065 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 -4.2668 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 3.2077 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 1.6764 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 3.6837 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 2.1367 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9264 2.9360 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 4.4480 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0996 2.5006 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 0.9591 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7562 4.1134 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7167 4.1144 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 2.8926 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 1.4387 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4932 2.4090 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 1.6758 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7603 1.7772 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 2.8941 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9398 1.6955 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 -0.3797 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1990 -0.7403 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1614 -1.5558 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 -0.1856 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 -2.5635 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 -0.4332 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -2.1143 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 -2.7225 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 -4.4148 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1525 -3.3473 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 -4.6428 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 -4.7275 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -3.8586 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 47 1 0 0 0 0
2 19 1 0 0 0 0
2 49 1 0 0 0 0
3 19 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 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 17 2 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid
4.2 InChl
InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7-
4.3 InChlKey
QUVGEKPNSCFQIR-UTOQUPLUSA-N
4.4 Canonical SMILES
C=CCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
4.5 lsomeric SMILES
C=CC/C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=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
