3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-2.8258 -0.4508 -0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 3.1461 0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 0.7692 1.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8657 2.1646 -1.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9123 0.6422 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2244 -3.2663 -0.9044 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1645 -0.8261 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0263 1.4731 0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8595 0.6501 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 -0.3906 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0077 0.4419 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6954 -1.7154 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -1.5916 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1860 0.3599 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9028 2.2922 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2621 -1.6677 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 -0.0446 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 -2.6275 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8700 -1.0042 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3906 -2.2958 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5939 3.9414 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 2.2021 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 0.1509 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 1.3186 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6212 0.2303 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8561 0.9993 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0758 0.1939 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8067 1.1311 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 -2.6019 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 -1.1840 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7214 -2.0459 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9922 -0.9656 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0771 -2.1226 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 -2.3346 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 -1.9371 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 0.9545 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -3.6305 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8846 -0.7338 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 -4.2026 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1695 -3.0261 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 4.5852 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 4.5717 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 3.2989 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 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 (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)/t12-/m0/s1
4.3 InChlKey
UUSXEIQYCSXKPN-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)N)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)N)C(=O)OC
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
