3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 0 0 0 0 0 0999 V2000
-5.4167 0.1600 0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0333 1.1546 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 0.1118 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -0.9935 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 -0.3968 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -0.4961 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9024 0.7412 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 -1.6073 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3423 0.2248 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3888 1.3282 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -1.1368 -0.1070 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -1.1577 1.1435 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.1946 -0.6800 -1.2234 C 1 0 0 0 0 0 0 0 0 0 0 0
9.8186 0.8107 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4302 -0.7223 1.2774 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.5129 -0.2445 -1.0896 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.1307 -0.2657 0.1608 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.8612 1.1706 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9378 1.9990 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 0.8834 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 0.5932 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 -1.7874 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 -1.4441 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -0.8637 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 -1.1713 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7833 0.3069 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 -0.0504 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 1.2241 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7576 1.5038 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -2.4130 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 -2.0666 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5125 -0.2845 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4828 -0.5263 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2846 2.0550 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1979 1.8690 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 -1.5093 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7246 -0.6627 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9689 0.1119 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5220 1.6403 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0591 0.2927 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 -0.7402 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 0.0776 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0492 1.8508 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2712 0.6804 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 2.4401 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2923 2.7917 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7035 1.7133 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 19 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 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 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 45 1 0 0 0 0
19 46 1 0 0 0 0
M ISO 6 11 13 12 13 13 13 15 13 16 13 17 13
4. 国际命名与标识
4.1 IUPAC Name
2-(4-nonyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxyethanol
4.2 InChl
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3/i10+1,11+1,12+1,13+1,16+1,17+1
4.3 InChlKey
KUXGUCNZFCVULO-BBONSKRCSA-N
4.4 Canonical SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCO
4.5 lsomeric SMILES
CCCCCCCCC[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)OCCO
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
