3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
0.5531 -1.0486 -1.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4204 1.6963 -0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0644 -3.0097 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -1.9132 -1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -1.7737 0.7004 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 -1.1423 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 -0.7954 -0.4463 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2577 -0.7512 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0076 -1.6096 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0601 0.4675 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4703 -1.3395 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 -2.9847 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 -1.2404 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 -2.7489 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 1.6641 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0712 0.6352 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5510 -0.5052 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3793 0.8835 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 -1.9439 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1575 1.4428 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 2.5137 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 1.9201 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 3.6194 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 3.0257 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 3.8754 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6438 1.0626 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 -0.6293 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 -0.8331 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 -2.5501 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5205 0.2819 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8982 0.7099 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 -1.3580 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 -3.9131 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 -3.5099 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 1.0792 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 -0.9966 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 2.5237 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 2.3230 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 1.2679 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 4.2805 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 3.2245 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 4.7357 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 -3.7228 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3605 1.8565 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0664 0.4879 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 0.4597 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 43 1 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 27 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
14 34 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C20H20N2O4/c1-26-16-7-8-18-15(12-16)9-10-22(18)13-19(23)21-17(20(24)25)11-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3,(H,21,23)(H,24,25)/t17-/m0/s1
4.3 InChlKey
ONQQHCJAXBGEMN-KRWDZBQOSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N(C=C2)CC(=O)N[C@@H](CC3=CC=CC=C3)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
