3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 0 0 0 0 0 0999 V2000
3.8260 2.3467 0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 0.7691 1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 1.9534 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6803 2.0768 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0466 2.7746 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5407 1.2808 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 2.7243 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7179 1.3525 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8239 1.3264 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 0.5128 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 0.6656 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8986 1.0531 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 -0.8027 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 0.2617 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9653 -0.5027 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 -1.5940 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0647 -1.0620 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 -1.4372 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 -1.7325 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -2.6178 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 -3.4201 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 -3.1936 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 -2.7352 2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 2.2996 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 0.8985 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 3.1313 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 1.7111 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3630 2.4418 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 3.8235 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 1.6489 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 0.2315 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 3.1479 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0278 3.3807 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0134 2.3936 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 1.0054 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 1.4306 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0895 0.7108 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1534 1.2030 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 -1.2295 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4839 -0.8313 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -2.6250 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9090 -1.6840 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4334 -2.3668 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 -1.0520 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 2.6768 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 -1.1957 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7620 1.6951 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1587 -2.7692 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 -4.4802 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 -3.2883 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5010 -3.4434 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 -2.6199 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0770 -2.4673 2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 45 1 0 0 0 0
2 14 1 0 0 0 0
2 47 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 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 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
13 16 2 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2,4-5,7-8,15,17-18,22-23H,1,3,6,9-14,16H2/b5-4-,8-7-
4.3 InChlKey
RUWDFSXBACIZCV-UTOQUPLUSA-N
4.4 Canonical SMILES
C=CCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O
4.5 lsomeric SMILES
C=CC/C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)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
