3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 0 0 0 0 0 0999 V2000
-1.0411 1.7110 -0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 1.8932 -1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 2.1455 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -0.0114 0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6763 -0.0034 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 -0.4456 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 0.3299 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6526 -1.0961 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2946 1.3042 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 -1.7576 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6844 1.4043 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 -1.7067 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 -1.4707 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 2.9206 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 -2.6919 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 -2.4560 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8732 1.1984 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 3.2297 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 2.3913 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1943 -3.0666 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8022 -0.0504 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 -1.2036 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 -1.2751 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 -1.2932 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 -0.5425 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8304 0.3402 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 0.6686 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 -0.5708 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6025 -1.9778 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6971 -1.7018 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9589 -2.6012 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5543 1.6178 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7185 1.0773 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 2.3414 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 -1.4558 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -1.0016 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 3.7425 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 2.7746 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 1.0891 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9179 1.4232 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 -3.1719 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 -2.7456 -2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 4.1532 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 3.3494 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 3.2807 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 2.5971 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -3.8329 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 0.8135 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 0.0178 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5433 -1.1619 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 -2.1220 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 -1.1772 3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7335 -2.2044 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 -1.3697 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8893 -0.4201 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7779 -1.4830 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7003 -2.1480 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 9 2 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
4.2 InChl
InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3
4.3 InChlKey
IQADUMSPOQKAAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(CC)(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC
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
