3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.7111 1.3589 2.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 1.8254 -1.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0702 2.0574 0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6437 0.9128 0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5031 -0.2169 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 -1.0467 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1807 1.2830 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7345 0.7792 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 -0.7168 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 1.6118 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -0.5277 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5657 1.0582 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9351 0.2644 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0163 -2.0253 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 1.1035 1.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4359 -0.1922 1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 1.7196 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 -1.3104 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 -1.4317 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 -2.2209 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4016 2.3786 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -2.4634 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 -3.2527 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 -3.3739 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 2.4259 -3.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 -0.4886 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0814 -0.8686 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 -2.1190 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0051 1.8762 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 1.6121 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 1.0701 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -1.0534 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2011 -1.2873 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7090 2.6808 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1638 1.4329 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -0.2364 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1071 0.1344 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8362 1.3332 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8396 -0.0679 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -2.5954 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9775 -2.2304 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 -2.4202 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6466 0.6340 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 1.8451 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 0.0199 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -0.5508 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 -0.7333 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7388 -2.1463 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 1.7509 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 3.3912 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2613 -2.5586 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 -3.9635 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 -4.1778 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8238 3.0348 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 1.4219 -3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4063 2.8444 -4.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 17 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 43 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 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 23 2 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
4.2 InChl
InChI=1S/C21H31NO3/c1-4-25-21(24)19(14-16-8-6-5-7-9-16)22-20(23)18-12-10-17(11-13-18)15(2)3/h5-9,15,17-19H,4,10-14H2,1-3H3,(H,22,23)/t17?,18?,19-/m1/s1
4.3 InChlKey
AVOHCDLQBWDQOF-CTWPCTMYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCC(CC2)C(C)C
4.5 lsomeric SMILES
CCOC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C2CCC(CC2)C(C)C
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
