3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-4.2084 3.7692 1.3359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0312 1.1262 0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 1.6697 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3977 -4.0846 -0.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 2.5168 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5053 1.6803 -1.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2891 -0.5645 -0.6952 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 3.0902 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2463 2.1042 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5655 2.0950 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 1.1079 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 3.4675 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 0.7282 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 2.7715 0.8959 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0411 1.7342 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 0.6964 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4362 -0.9972 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4485 -0.9673 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5545 -1.4541 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 -0.1660 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5788 -1.3946 2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6846 -1.8816 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2663 -0.4830 2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5716 -1.4988 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2935 -0.6210 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7953 -1.0276 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6969 -1.8517 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 -1.9375 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 -2.3443 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 -2.7993 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 -4.4842 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 4.0235 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1661 3.3316 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 1.6125 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 2.9725 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 2.5833 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 1.2249 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 0.1778 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4752 0.8603 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 4.2483 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6451 4.0103 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 -0.2699 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8601 1.0588 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 2.3047 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5469 2.2202 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 0.9910 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9170 3.3142 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 -1.1028 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 -1.3752 3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5640 -2.2417 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 0.6052 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2662 -0.9084 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3203 -0.7956 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8611 -2.2463 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3193 -0.5194 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5609 -1.7665 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9965 0.0253 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8574 -0.6787 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5771 -2.1841 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 -2.2238 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 -3.0110 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5958 -5.5350 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2584 -4.4314 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9811 -3.9202 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 47 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 48 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 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
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
26 29 2 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
4.2 InChl
InChI=1S/C24H33N3O4/c1-18-5-4-6-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-9-7-21(30-3)8-10-22/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
4.3 InChlKey
YCRVPHYZFCHTNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=C(C=C3)OC)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
