3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-1.4561 4.0687 0.4291 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 -1.2916 1.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 -0.9481 1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5595 -1.5752 -1.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 0.0231 -0.9235 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 0.6438 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 0.5852 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0311 -0.0489 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -0.8114 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 -1.4104 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 0.4486 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 -0.4489 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 1.7951 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 0.0001 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 -1.8942 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 2.2441 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 1.3466 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1593 -0.9135 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8544 -1.8133 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 1.6884 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8875 0.9373 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6084 1.2629 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 0.5857 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 -0.1562 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 -1.5206 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 -0.7804 2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2279 -1.8192 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 -2.1319 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 -0.8774 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 2.5193 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 -2.0422 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 -2.2579 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 -2.5519 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2352 1.6968 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 -1.7333 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5674 -2.8502 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6695 -1.5044 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate
4.2 InChl
InChI=1S/C14H18BrNO3/c1-9-12(14(17)18-2)7-10(15)8-13(9)16-11-3-5-19-6-4-11/h7-8,11,16H,3-6H2,1-2H3
4.3 InChlKey
SGCILHRPCZDQGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1NC2CCOCC2)Br)C(=O)OC
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
