3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
0.9237 2.5886 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2097 -2.8246 -0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 -0.5573 -0.9224 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6845 0.8567 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 -0.1927 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 -0.6464 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 1.6769 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 -1.0167 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 1.3125 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 1.2066 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7657 -0.4988 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5198 1.0497 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 0.4137 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 2.9656 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 -1.8295 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 -0.4656 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 4.4280 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6266 -1.1696 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4996 -2.0658 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5258 -2.7032 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 -2.5284 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 1.1231 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 -1.2279 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 -0.9954 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 1.5212 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6537 2.7486 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 -2.0950 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 -0.8390 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1594 1.6231 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 1.8993 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6408 -0.0076 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6707 -0.1377 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -1.5690 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 0.1609 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 1.0543 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0332 1.8806 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0508 0.1141 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 0.5986 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 2.4072 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 2.8676 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2046 -1.8736 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 -0.6770 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6255 5.0502 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 4.6037 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 4.7570 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 -0.9314 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4516 -2.3509 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5360 -2.4754 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3973 -3.7906 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 -3.6113 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8334 -2.0632 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5610 -2.3036 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 15 2 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 34 1 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 22 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 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
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 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 16 2 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(2R,3E)-2-ethoxy-6-methylhepta-3,5-dien-2-yl]-1-methylcyclohexyl]formamide
4.2 InChl
InChI=1S/C18H31NO2/c1-6-21-18(5,11-7-8-15(2)3)16-9-12-17(4,13-10-16)19-14-20/h7-8,11,14,16H,6,9-10,12-13H2,1-5H3,(H,19,20)/b11-7+/t16?,17?,18-/m0/s1
4.3 InChlKey
GXHXGGMXSYRHTE-KXWBRBOESA-N
4.4 Canonical SMILES
CCO[C@@](C)(/C=C/C=C(C)C)C1CCC(CC1)(C)NC=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
