3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
-1.3674 0.9308 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 -0.4193 0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 3.2175 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7331 -0.5658 -0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8795 1.6679 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -0.5084 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2012 -1.8001 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2599 -0.4682 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7989 0.9241 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 -3.0241 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7792 -0.4577 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 -2.6043 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -1.6268 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 -3.9232 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 0.7338 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 2.0197 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 2.1461 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2913 0.8550 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 1.7775 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 -4.8804 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 3.0635 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 2.9424 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 -0.8708 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -1.1356 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2881 -1.8090 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 -1.8536 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -1.2346 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 0.4904 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 1.5450 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 1.3608 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0425 -3.9199 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2138 -3.1161 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 -3.0906 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1418 -0.1486 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2074 -1.4454 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1806 0.2535 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 -2.7821 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 -2.1450 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0063 -2.0467 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 -1.4415 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -3.7364 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 -4.3948 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 0.0427 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1841 -5.1131 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 -5.8187 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8271 -4.4509 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 3.9767 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 3.7628 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 0.8245 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 2.4287 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
5 50 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 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
14 20 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(diethylamino)ethyl 4-amino-3-butoxybenzoate
4.2 InChl
InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
4.3 InChlKey
CMHHMUWAYWTMGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N
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
