3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 0 0 0 0 0 0999 V2000
-5.8564 -1.2750 1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2205 -0.7889 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2816 -1.0020 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 -0.2673 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -1.2601 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 -0.0962 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0470 -2.0622 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7061 0.6022 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 -2.2984 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4759 -0.5363 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7279 0.9522 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3888 -1.1930 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7619 1.6321 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0039 0.8441 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3209 -3.1475 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 -2.6581 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 3.1305 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0233 -0.1079 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1787 2.0365 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9367 3.7610 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2174 0.1326 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3726 2.2768 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3920 1.3249 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -0.4196 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 -1.9623 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9114 0.7154 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 -0.8302 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 -0.2990 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 -1.8010 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 0.4786 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 -1.0796 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 -1.5342 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 -3.0289 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 1.5656 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 0.0225 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 -1.3396 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1737 -2.8122 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2149 -0.6541 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4205 -1.0774 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 1.4850 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0376 1.0707 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 -1.0841 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4483 -0.6447 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4749 1.4781 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7325 1.1398 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2591 -4.2239 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 -3.3480 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2044 3.2950 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9401 3.6281 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 2.7857 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6496 3.6400 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0253 4.8322 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9218 3.3050 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5084 3.2050 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3169 1.5252 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 -1.8077 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9679 -0.4515 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 56 1 0 0 0 0
2 21 1 0 0 0 0
2 57 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 14 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(Z)-pentadec-8-enyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3/b8-7-
4.3 InChlKey
GWOCLAPCXDOJRL-FPLPWBNLSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)O
4.5 lsomeric SMILES
CCCCCC/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
