3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-2.0381 3.9602 0.1588 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 -0.2635 0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2862 -0.8945 1.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 -1.8760 -0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 -0.2612 -0.5561 N 0 0 3 0 0 0 0 0 0 0 0 0
2.1316 0.0453 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7247 -1.2437 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 0.8186 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0072 -0.9482 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4514 0.9986 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -1.0948 -1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 0.2186 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3319 -0.6604 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 -0.3474 -2.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4799 1.5958 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 -0.1622 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 -2.1387 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 2.0940 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 1.2150 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7342 -1.0555 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8092 0.6658 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 -1.9596 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 -1.7378 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 1.7975 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 0.2949 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 -1.8845 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 -0.3487 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2620 1.6436 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 1.4724 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -1.3630 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 -2.0572 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 -0.1681 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 0.6208 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -0.9315 -3.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 2.2834 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2824 -2.5087 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1157 -2.4336 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 -2.6780 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 1.6029 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 -1.4996 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
4.2 InChl
InChI=1S/C15H20BrNO3/c1-3-17(12-4-6-20-7-5-12)14-9-11(16)8-13(10(14)2)15(18)19/h8-9,12H,3-7H2,1-2H3,(H,18,19)
4.3 InChlKey
IPITXYVHPYUULP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)O)Br
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
