3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
0.1791 1.2737 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7648 1.5202 1.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 -0.2354 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 1.2713 -0.2544 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -0.1275 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 0.4077 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 -0.4714 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 1.5390 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4242 0.6506 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7218 1.1256 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 -1.3533 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 0.9837 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 -1.9145 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7158 -1.8924 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 2.3113 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 2.5080 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 1.4292 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 0.8625 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 -3.0249 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 -3.0027 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 0.1310 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9005 -0.4229 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 -3.5689 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 0.7591 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 -0.4019 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 -1.3672 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 -0.7278 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 1.8168 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 2.4319 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1103 1.5009 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3518 0.2817 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2168 0.3227 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 1.9692 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 -1.5028 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 -1.4900 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 2.0974 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 3.2413 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 3.3376 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 2.7841 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 2.2434 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 1.6762 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 0.6411 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6923 1.6513 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 -3.4640 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 -3.4254 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4981 0.2660 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 -0.6889 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 -0.6967 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 -1.2615 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 -4.4323 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 24 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 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
14 20 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
4.3 InChlKey
RQHKZUBCUZVZEF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3
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
