3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-0.9778 0.6758 -0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6879 0.8907 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 -0.4000 0.2784 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5883 -1.0565 -0.9742 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1901 0.5489 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 -1.3092 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8281 -0.0576 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 2.0802 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1556 1.3569 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 -0.1970 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 -2.3923 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4514 -0.8984 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 -0.6904 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3113 0.8519 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 0.1998 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 -1.4174 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 1.8145 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -1.1351 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 -0.3854 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3039 -0.1613 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 1.4458 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 -1.6903 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2156 -2.0895 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8727 -0.3114 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 0.6741 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 2.8787 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7716 1.7970 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 2.5315 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 0.5508 2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 2.2010 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1121 1.6844 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 -3.0961 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 -2.8573 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 -2.2512 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0862 -1.5881 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3219 0.3802 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 -1.5723 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 -2.4075 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 -0.8474 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3279 2.6315 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3767 1.3065 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 2.2513 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 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 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dimethyl-6-[(1S,6R)-2,2,6-trimethylcyclohexyl]pyridine
4.2 InChl
InChI=1S/C16H25N/c1-11-9-13(3)17-14(10-11)15-12(2)7-6-8-16(15,4)5/h9-10,12,15H,6-8H2,1-5H3/t12-,15-/m1/s1
4.3 InChlKey
QTVGEQDYNZQNBR-IUODEOHRSA-N
4.4 Canonical SMILES
C[C@@H]1CCCC([C@H]1C2=CC(=CC(=N2)C)C)(C)C
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
