3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
3.4410 -1.3947 0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7689 0.8362 -1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 -0.2146 0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3056 -0.4543 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -1.7133 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4484 1.0094 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 -1.9599 -0.4162 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7568 -0.8229 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 2.3199 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 1.1291 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 -3.2848 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 -0.1306 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 -0.4690 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1535 0.9154 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 0.5770 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5680 1.2691 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5358 2.3881 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 -0.0909 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 0.4206 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 -0.5782 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 -1.6309 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 -2.5892 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5704 -2.0733 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 2.3416 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2830 3.1779 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3409 2.4746 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4216 0.2557 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 1.2351 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 1.9958 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 -3.2909 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 -3.4809 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 -4.1196 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 -1.5016 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 1.6215 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9340 -0.3940 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 -0.9943 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 1.4463 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 0.8425 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 2.0062 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3738 2.8932 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 3.1448 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 33 1 0 0 0 0
2 6 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-6-(4-methylphenyl)heptane-2,3-diol
4.2 InChl
InChI=1S/C15H24O2/c1-11-5-8-13(9-6-11)12(2)7-10-14(16)15(3,4)17/h5-6,8-9,12,14,16-17H,7,10H2,1-4H3
4.3 InChlKey
BHAUXXMLNYMKFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(C)CCC(C(C)(C)O)O
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
