3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
3.5217 0.0849 0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2264 -0.6384 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 1.2882 0.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8545 0.0223 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 2.4042 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6778 -1.2255 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 0.9628 0.1189 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.6110 1.7687 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4700 -2.4464 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6056 3.7348 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 1.1123 1.3065 C 1 0 0 0 0 0 0 0 0 0 0 0
0.1129 0.5184 -1.0343 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.3324 -3.6598 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0041 -2.8137 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 0.8177 1.3408 C 1 0 0 0 0 0 0 0 0 0 0 0
1.4757 0.2237 -1.0001 C 1 0 0 0 0 0 0 0 0 0 0 0
2.1920 0.3734 0.1874 C 1 0 0 0 0 0 0 0 0 0 0 0
3.9900 -0.9238 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 -1.6038 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 0.2750 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 -0.2174 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 2.0499 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 2.6027 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 -1.0054 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6178 -1.4951 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6827 1.9849 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 1.0192 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 2.6849 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 -2.1816 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8425 4.4253 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5187 3.6173 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 4.2107 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 1.4536 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 0.3973 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2899 -3.9887 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 -3.4178 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 -4.4999 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -2.9235 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 -2.0679 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 -3.7637 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 0.9355 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -0.0932 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 -0.4440 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 -1.6955 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9516 -2.0295 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5768 -2.3922 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9848 -1.1039 0.5242 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 7 1 0 0 0 0
3 8 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 10 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 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 15 1 0 0 0 0
11 33 1 0 0 0 0
12 16 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 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 7 13 11 13 12 13 15 13 16 13 17 13
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol
4.2 InChl
InChI=1S/C17H28O2/c1-5-17(4,11-10-14(2)3)15-6-8-16(9-7-15)19-13-12-18/h6-9,14,18H,5,10-13H2,1-4H3/i6+1,7+1,8+1,9+1,15+1,16+1
4.3 InChlKey
QRFCMJANHDRHEH-CJFYFUKZSA-N
4.4 Canonical SMILES
CCC(C)(CCC(C)C)C1=CC=C(C=C1)OCCO
4.5 lsomeric SMILES
CCC(C)(CCC(C)C)[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
