3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-4.5651 -0.8828 -0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 -1.1603 0.9415 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2033 -1.4733 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7894 1.5909 1.4611 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3376 1.1142 -0.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 1.0741 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 0.9933 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6244 0.4614 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 0.7192 -0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4955 0.8016 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 1.7609 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -0.3520 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8250 0.3671 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2759 -0.4389 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 -0.7940 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2871 -0.7614 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3826 -0.4863 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 -2.5336 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 0.2313 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 1.9552 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 1.2631 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 2.3617 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 1.9879 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4568 -0.6393 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 0.6766 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -1.4216 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3008 2.1150 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 0.6587 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3723 -0.9273 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5198 0.6000 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 -0.8844 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -2.7186 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 -2.7426 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -3.1850 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 16 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate
4.2 InChl
InChI=1S/C13H16N2O3/c1-17-9-3-4-10-8(7-15-12(10)6-9)5-11(14)13(16)18-2/h3-4,6-7,11,15H,5,14H2,1-2H3/t11-/m0/s1
4.3 InChlKey
KOLLGWLALPFQSZ-NSHDSACASA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=CN2)CC(C(=O)OC)N
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)C(=CN2)C[C@@H](C(=O)OC)N
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
