3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-5.2234 -4.6208 -0.5786 I 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -0.7786 -1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4293 0.0892 2.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 0.3893 2.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 0.7733 -0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -0.2180 0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 1.1164 -0.1711 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8250 2.3852 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6125 2.8014 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 -0.0915 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 -0.0814 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5417 -0.4605 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 2.3149 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 3.6726 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 -1.2013 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8765 -1.6020 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5468 0.3392 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9350 2.6995 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 4.0572 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 -1.1956 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 3.5704 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 -2.1865 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2162 -1.9439 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8865 -0.0026 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -2.1752 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2212 -1.1440 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6349 -3.1662 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -3.1605 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1164 -0.1803 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 1.3058 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 3.2166 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 2.2365 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 1.6290 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 -1.0167 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 0.3972 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 0.4638 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3636 1.6402 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 4.0560 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -2.2323 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 1.2321 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 2.3204 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 4.7344 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 3.8689 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 -2.2684 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4770 -2.8324 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6692 0.6203 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7896 -2.1895 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2644 -1.4099 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -3.9263 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5451 0.7745 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 11 2 0 0 0 0
3 29 1 0 0 0 0
3 50 1 0 0 0 0
4 29 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 24 2 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 29 1 0 0 0 0
21 43 1 0 0 0 0
22 27 2 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-5-iodobenzoic acid
4.2 InChl
InChI=1S/C23H21IN2O3/c24-18-11-12-20(19(14-18)23(28)29)26-22(27)21(13-16-7-3-1-4-8-16)25-15-17-9-5-2-6-10-17/h1-12,14,21,25H,13,15H2,(H,26,27)(H,28,29)/t21-/m0/s1
4.3 InChlKey
IRDIXDXDSUBHIU-NRFANRHFSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)NC2=C(C=C(C=C2)I)C(=O)O)NCC3=CC=CC=C3
4.5 lsomeric SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=C(C=C(C=C2)I)C(=O)O)NCC3=CC=CC=C3
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
