3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 69 0 0 0 0 0 0 0999 V2000
1.3092 -1.8202 1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3339 1.8175 -1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 -0.0632 1.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 0.0483 -1.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7603 -1.3790 0.5363 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 1.3518 -0.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 -3.7798 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4468 3.7793 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 -3.2497 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 3.2615 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0386 -2.7559 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3321 -5.1235 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5577 -3.9998 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 2.7720 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5402 4.0206 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 5.1375 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 -3.9732 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9996 3.9809 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -2.0456 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 2.0585 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -3.4929 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 3.4972 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -1.5652 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 1.5748 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 -2.2888 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 2.2942 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5313 -2.1597 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 2.1472 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9165 -0.5132 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 0.4853 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 -1.0760 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 1.0592 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 -2.5540 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2923 -1.7977 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9484 -3.1251 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -5.9216 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 -5.0422 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2861 -5.4555 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -3.0680 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -4.7007 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 -4.4113 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 3.1633 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 1.8127 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 2.5696 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4574 4.4281 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 4.7301 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 3.0945 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9762 5.9418 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 5.0587 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 5.4512 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9567 -4.9167 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 4.9234 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 -1.4614 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 1.4771 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 -4.0997 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 4.0990 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 -0.6258 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0265 0.6362 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 -3.0968 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 -2.2553 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9372 3.0827 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 2.2430 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9332 0.0113 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8034 -1.1524 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8124 1.1184 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 -0.0401 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8343 -2.2434 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 2.2150 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 27 1 0 0 0 0
2 26 1 0 0 0 0
2 28 1 0 0 0 0
3 31 2 0 0 0 0
4 32 2 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
5 67 1 0 0 0 0
6 30 1 0 0 0 0
6 32 1 0 0 0 0
6 68 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
19 23 2 0 0 0 0
19 53 1 0 0 0 0
20 24 2 0 0 0 0
20 54 1 0 0 0 0
21 25 2 0 0 0 0
21 55 1 0 0 0 0
22 26 2 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
27 31 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 32 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-tert-butylphenoxy)-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]acetamide
4.2 InChl
InChI=1S/C26H36N2O4/c1-25(2,3)19-7-11-21(12-8-19)31-17-23(29)27-15-16-28-24(30)18-32-22-13-9-20(10-14-22)26(4,5)6/h7-14H,15-18H2,1-6H3,(H,27,29)(H,28,30)
4.3 InChlKey
ZVSHISOEPMAPLF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)OCC(=O)NCCNC(=O)COC2=CC=C(C=C2)C(C)(C)C
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
