3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 0 0 0 0 0 0999 V2000
0.0059 0.5362 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 1.8609 -0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2289 1.8625 0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 0.0249 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6470 0.0248 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 0.8357 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 -1.4009 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8373 0.8404 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 -1.3983 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 1.7281 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 1.6641 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 -1.7844 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -1.8816 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8875 1.7331 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 1.6689 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6329 -1.8703 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -1.7724 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1313 2.6357 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1594 2.5704 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9069 -3.2824 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 -3.3797 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1112 2.6457 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 2.5802 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9376 -3.3648 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -3.2668 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2118 3.4577 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 -3.7600 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1882 3.4678 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 -3.7357 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3960 0.6369 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 0.6392 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 -0.2565 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1759 -0.2591 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7508 0.2139 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 -1.9296 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7419 0.2249 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 -1.9359 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 2.3690 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 1.1100 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9692 0.9996 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 2.2984 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 -1.4984 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5763 -1.2634 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0259 -1.6620 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5772 -1.3666 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 1.1152 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 2.3711 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0332 2.3002 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9560 1.0045 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5838 -1.3449 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -1.6584 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 -1.4938 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5832 -1.2409 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 3.3059 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0371 2.0248 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0663 1.9550 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1520 3.1949 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 -3.5120 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 -3.8319 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 -3.9341 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -3.6778 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0811 3.3160 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0195 2.0385 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0488 1.9685 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1293 3.2046 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5319 -3.6562 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 -3.9306 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 -3.8276 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 -3.4892 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1374 4.0442 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 4.1722 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7782 -4.8474 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6535 -3.3191 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1114 4.0580 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 4.1790 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 -4.8214 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6841 -3.2826 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 -0.8755 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 -0.8828 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -0.8772 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1780 -0.8839 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 30 2 0 0 0 0
3 31 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 19 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 21 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 22 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 23 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 24 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 25 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 26 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 26 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 27 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 27 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 28 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 28 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 29 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 29 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dicyclohexyl-2-[2-(dicyclohexylamino)-2-oxoethoxy]acetamide
4.2 InChl
InChI=1S/C28H48N2O3/c31-27(29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-33-22-28(32)30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h23-26H,1-22H2
4.3 InChlKey
URAUKAJXWWFQSU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N(C2CCCCC2)C(=O)COCC(=O)N(C3CCCCC3)C4CCCCC4
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
