3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-6.6375 -0.0525 -1.5175 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 -0.7099 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9208 -0.2933 1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 3.2928 0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 1.6993 0.5993 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 -0.7960 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 -0.8349 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7601 0.4653 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 0.4290 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 -0.7234 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0659 -1.9846 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 -1.9483 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 -0.0341 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 -1.2980 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 -0.6428 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 0.4790 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4919 -1.1515 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9236 1.0919 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7446 -0.5383 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9604 0.5835 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 2.9668 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6165 -1.8708 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 1.3187 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -2.9468 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 -2.8825 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4484 1.0290 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 -0.4423 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -1.1974 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2210 -2.3717 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 1.6594 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8698 0.8866 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3359 -2.0235 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 -0.3180 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0914 1.9659 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5520 -0.9337 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9357 1.0611 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0950 3.7282 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 7 1 0 0 0 0
3 33 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
4.2 InChl
InChI=1S/C16H16BrNO3/c17-9-15(20)13-6-7-16(14(8-13)18-11-19)21-10-12-4-2-1-3-5-12/h1-8,11,15,20H,9-10H2,(H,18,19)/t15-/m0/s1
4.3 InChlKey
HKSUZIIGCSOMPX-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(CBr)O)NC=O
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)[C@H](CBr)O)NC=O
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
