3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
4.0149 1.1844 -0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5300 0.0891 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7688 -2.2708 0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7758 0.1184 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 -0.5885 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1351 -0.4622 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -0.0555 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2781 0.2630 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 -0.7617 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6343 -0.3436 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8160 0.3647 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 -0.2436 0.4458 C 1 0 0 0 0 0 0 0 0 0 0 0
0.8886 0.8097 1.1425 C 1 0 0 0 0 0 0 0 0 0 0 0
0.9535 -0.8169 -0.6427 C 1 0 0 0 0 0 0 0 0 0 0 0
-11.1597 -0.2787 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 1.2893 0.7510 C 1 0 0 0 0 0 0 0 0 0 0 0
2.2032 -0.3373 -1.0344 C 1 0 0 0 0 0 0 0 0 0 0 0
2.7958 0.7158 -0.3374 C 1 0 0 0 0 0 0 0 0 0 0 0
4.8491 1.7325 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3010 1.4903 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8792 -0.1974 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0611 -1.7010 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 1.1852 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 0.0490 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -1.6626 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 -0.4790 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2664 -0.3802 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 -1.5297 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 -0.1704 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 1.0217 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1338 0.2022 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2659 1.3259 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 -1.8399 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -0.6631 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7656 -0.3098 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6433 -1.4026 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8405 1.4120 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6692 0.3718 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 1.2697 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 -1.6366 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1841 -1.3159 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9657 0.2682 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3587 -0.2736 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 2.1296 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 -0.7876 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 2.8074 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6689 1.2424 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9558 1.9293 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5184 1.9463 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1254 0.2575 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5364 0.2149 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0894 -1.9544 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3700 -2.1359 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8935 -3.2315 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
M ISO 6 12 13 13 13 14 13 16 13 17 13 18 13
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-nonyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxyethoxy]ethanol
4.2 InChl
InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3/i10+1,11+1,12+1,13+1,18+1,19+1
4.3 InChlKey
BLXVTZPGEOGTGG-AUGRNHFJSA-N
4.4 Canonical SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCOCCO
4.5 lsomeric SMILES
CCCCCCCCC[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)OCCOCCO
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
