3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-1.5370 4.1075 0.5206 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.1254 -0.6320 0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 -0.7267 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 -1.4401 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 -0.1783 -0.6002 N 0 0 3 0 0 0 0 0 0 0 0 0
2.3722 -0.0671 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 0.7296 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 -1.4580 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 0.7093 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0962 -1.3558 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -0.8619 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 0.3461 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -0.4786 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 0.0722 -3.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 1.7130 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 0.0636 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 -1.9458 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 2.2552 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 1.4306 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 -0.7725 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3387 -1.5104 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 0.4550 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 1.7647 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8452 0.3142 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 -2.0766 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 -1.9853 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5848 1.2043 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5317 1.2441 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8756 -0.8693 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 -2.3568 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9920 -1.7823 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 -1.1848 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 0.3295 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 1.0036 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 -0.4058 -3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 2.3592 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 -2.1641 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 -2.3525 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7082 -2.5222 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 1.8535 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7019 -1.3724 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1146 -2.5700 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1108 -1.1727 0.6966 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 21 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 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 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 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 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 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
19 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
4.2 InChl
InChI=1S/C16H22BrNO3/c1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3/h9-10,13H,4-8H2,1-3H3
4.3 InChlKey
SLSYENZIHLMJNW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)OC)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
