3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
6.0104 1.9014 -0.8978 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 -0.1143 0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -1.1072 -1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 -1.9150 0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5885 1.7116 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 1.7842 0.3546 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3285 0.3351 0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7805 1.1032 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 0.0715 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 -0.8026 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -0.2393 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1877 -1.0083 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8126 1.1653 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3930 -0.0241 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0570 -0.8914 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1501 -2.1979 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 3.1562 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 0.7926 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 -1.5598 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 0.5039 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2947 -1.8484 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1548 -0.8166 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 0.9236 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 1.8591 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 0.4265 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 -0.7395 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 0.9542 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2889 -0.6476 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 0.8762 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3215 0.2841 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 -1.6486 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 -1.1768 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 0.0305 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 -2.7823 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 -2.7500 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 -2.1363 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 3.1545 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 3.5684 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 3.7755 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4243 1.8212 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4644 -2.3741 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 -2.8767 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0638 -1.0587 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4523 -1.9764 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 44 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 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 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 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 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
4.2 InChl
InChI=1S/C16H22BrNO4/c1-16(2,3)22-15(21)18(4)10-12(14(19)20)8-11-6-5-7-13(17)9-11/h5-7,9,12H,8,10H2,1-4H3,(H,19,20)
4.3 InChlKey
MSPPAKCVWBPMPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C)CC(CC1=CC(=CC=C1)Br)C(=O)O
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
