3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-2.6956 -2.2209 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 0.1725 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 0.0191 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 0.0140 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 0.0839 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0210 0.0869 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 -0.0180 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 -0.0383 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5507 0.1416 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5232 0.0682 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 -0.9692 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 1.4142 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 -0.8038 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3293 1.5794 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0136 0.4705 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 1.1553 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -0.5773 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 -0.9400 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 0.7997 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9061 -0.9485 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9878 0.7994 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 -0.7182 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 1.0272 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 -0.7127 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 1.0396 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 0.7740 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 -0.9491 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4410 -0.9998 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4841 0.7492 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4642 -0.7243 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4833 -0.0253 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5074 1.0340 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 2.2857 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9981 -1.6635 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 2.5716 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9774 0.5992 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 -2.1818 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 37 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-octylphenol
4.2 InChl
InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3
4.3 InChlKey
DUIOKRXOKLLURE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=CC=C1O
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
