3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.1203 2.4940 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5802 1.4088 2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 -0.5618 2.3818 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2205 1.9616 0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 3.0276 -1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 -2.0266 3.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 -2.5558 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 1.6066 0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 0.7790 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2583 -0.6391 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9638 1.8074 -0.3067 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1400 -1.4933 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -2.7039 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3488 -1.2967 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 -1.3742 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 -3.8058 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0344 1.7405 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 -2.4680 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 2.2391 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 -3.6642 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5231 0.4800 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 1.8420 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 -0.2539 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 0.3037 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 1.8372 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 0.9689 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 1.3588 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9422 -0.1838 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 2.0323 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 -1.0726 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 -1.2694 2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0421 -1.0639 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9371 0.7629 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1450 -0.9968 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0400 0.8298 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1439 -0.0500 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2393 0.9950 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 0.8814 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 2.8187 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3800 -1.0000 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5345 -3.2734 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 0.9620 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3894 -0.4541 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1255 -4.7374 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 -2.3820 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 -4.5013 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 0.7501 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 2.1374 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0383 1.5360 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 0.8080 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 2.7091 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8294 -1.6413 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3047 1.3724 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2712 -1.8066 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8700 1.4564 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2258 -1.6816 -3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8177 1.5672 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0026 0.0024 -2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 17 1 0 0 0 0
2 53 1 0 0 0 0
3 24 1 0 0 0 0
3 31 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 31 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 41 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 28 1 0 0 0 0
23 30 2 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
32 34 1 0 0 0 0
32 54 1 0 0 0 0
33 35 2 0 0 0 0
33 55 1 0 0 0 0
34 36 2 0 0 0 0
34 56 1 0 0 0 0
35 36 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C28H22N2O6/c31-26(30-24(28(33)34)12-18-15-29-23-9-5-4-8-20(18)23)16-35-19-10-11-21-22(17-6-2-1-3-7-17)14-27(32)36-25(21)13-19/h1-11,13-15,24,29H,12,16H2,(H,30,31)(H,33,34)/t24-/m1/s1
4.3 InChlKey
AUVNQHSNKVZPBG-XMMPIXPASA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)OCC(=O)N[C@H](CC4=CNC5=CC=CC=C54)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
