3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-4.1624 -1.9382 0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 2.0683 0.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 -3.3226 0.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3787 -0.0049 0.9765 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5663 0.7167 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 -0.3918 -0.2044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8113 1.3873 1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 2.0735 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 2.4751 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 -0.1003 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5087 -1.0102 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7151 0.3302 -2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3101 0.8703 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -0.8096 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 -1.2845 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 1.0231 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 0.9623 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9844 -1.3452 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 -0.2219 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 -2.4724 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 -0.3046 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4097 -0.5984 -2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0178 -1.3379 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 3.2358 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 -1.2739 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 1.7240 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 1.2975 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 2.0374 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9319 2.8652 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3255 3.3858 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 2.7596 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -0.7078 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -2.0183 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 -1.0605 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 -0.6508 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 1.0600 -3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6863 0.2962 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9983 -0.0959 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 1.3027 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 1.5365 -3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 -0.0392 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 1.9166 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 -2.2739 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 -2.6529 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 0.6588 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 -1.5899 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 -0.5592 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8756 0.1421 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6647 -2.3596 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 -1.1289 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -1.3066 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6301 3.6052 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 4.0188 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 3.0820 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 16 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 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,2S)-2-formyl-1,3,3-trimethylcyclohexyl]-4-methoxy-5-propan-2-ylbenzaldehyde
4.2 InChl
InChI=1S/C21H30O3/c1-14(2)16-10-15(12-22)17(11-18(16)24-6)21(5)9-7-8-20(3,4)19(21)13-23/h10-14,19H,7-9H2,1-6H3/t19-,21+/m0/s1
4.3 InChlKey
SSXHPHMXIMAVBZ-PZJWPPBQSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=C(C(=C1)C=O)[C@]2(CCCC([C@@H]2C=O)(C)C)C)OC
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
