3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
2.6684 -0.0653 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 -2.2942 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5615 0.7635 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3012 0.5659 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0051 0.7101 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7143 -0.1045 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2574 -0.1691 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 0.3064 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8792 0.8682 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0570 -0.4103 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5234 0.6711 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4012 -0.6208 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 1.2084 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 -1.0713 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 0.7488 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 -1.5309 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 -1.1000 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0927 1.7984 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7051 -0.2744 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0037 1.3862 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0382 1.3483 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 -0.7446 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -0.7496 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2937 -0.8098 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2168 -0.8280 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 1.7663 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 1.4838 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 1.4550 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 -0.9801 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2557 -1.0413 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5308 1.2974 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4059 0.0244 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6090 1.3231 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 2.2797 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 -1.8153 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9332 1.4936 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 -2.6020 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8155 2.4183 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9578 2.3918 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1588 1.5705 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3354 -1.2994 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7973 -0.3720 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3819 0.1358 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(dimethylamino)ethyl 4-(butylamino)benzoate
4.2 InChl
InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
4.3 InChlKey
GKCBAIGFKIBETG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNC1=CC=C(C=C1)C(=O)OCCN(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
