3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
3.3682 0.2745 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1080 -0.3062 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 1.1826 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9621 -1.4556 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0311 -0.0854 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 0.9361 -0.0814 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.8691 1.7620 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 2.2765 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7917 -2.4699 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6150 -1.3791 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 -2.0195 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 0.4957 -1.1925 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.0643 1.1539 1.1312 C 1 0 0 0 0 0 0 0 0 0 0 0
1.3742 0.2731 -1.0909 C 1 0 0 0 0 0 0 0 0 0 0 0
1.3089 0.9313 1.2329 C 1 0 0 0 0 0 0 0 0 0 0 0
2.0281 0.4909 0.1218 C 1 0 0 0 0 0 0 0 0 0 0 0
3.9273 -0.7311 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1427 -1.3296 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0915 0.1993 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -0.2879 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 2.7519 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 1.8912 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7179 1.1372 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 3.1848 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 1.9450 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 2.5588 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -3.4580 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8306 -2.1377 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -2.5946 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -2.3820 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 -0.8384 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9601 -0.8963 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -2.0428 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5765 -3.0551 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 -1.4738 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4825 0.3173 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 1.4973 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 -0.0444 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 1.1026 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 -0.2621 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 -1.5464 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8738 -1.7421 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 -2.1138 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8715 -0.7203 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 44 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 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 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
M ISO 6 6 13 12 13 13 13 14 13 15 13 16 13
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol
4.2 InChl
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3/i6+1,7+1,8+1,9+1,13+1,14+1
4.3 InChlKey
JYCQQPHGFMYQCF-FQPQTBQFSA-N
4.4 Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO
4.5 lsomeric SMILES
CC(C)(C)CC(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
