3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.3002 -0.2385 1.8919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8475 2.4100 -1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 2.5766 -1.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 1.5579 1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2143 0.4953 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 0.3356 2.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 1.1565 0.4374 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 -1.4648 -2.2053 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -0.9923 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7980 0.5281 -0.4016 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2407 -1.3887 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 -2.3804 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 1.8104 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2588 -2.4121 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 2.1017 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 2.6395 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 1.1731 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 -0.8370 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 2.1355 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 0.0344 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5039 -3.2629 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2033 0.8463 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6580 1.3586 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 0.5961 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8057 -3.2857 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 3.3807 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 -0.8951 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 -0.6884 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 0.4375 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4469 -4.1423 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -4.1518 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7408 -1.6680 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 2.2344 -2.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 -1.4423 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 -1.4186 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 0.9653 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 3.7092 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 2.5858 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 0.8823 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 -0.0631 -2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -1.2623 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 -3.2705 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6914 -3.2923 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 3.1847 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 3.9142 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 4.1153 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -1.7712 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 0.6020 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -4.8247 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4991 -4.8420 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 -2.1619 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 -2.4321 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7054 -1.1726 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1805 1.7418 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2277 1.7545 -3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 3.2186 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 1.6247 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 33 1 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 39 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 22 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
12 21 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
14 25 2 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 40 1 0 0 0 0
20 27 1 0 0 0 0
21 30 1 0 0 0 0
21 42 1 0 0 0 0
23 29 2 0 0 0 0
25 31 1 0 0 0 0
25 43 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
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 32 1 0 0 0 0
29 48 1 0 0 0 0
30 31 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C25H24N2O6/c1-13-8-20(32-3)23-14(2)17(25(31)33-21(23)9-13)11-22(28)27-19(24(29)30)10-15-12-26-18-7-5-4-6-16(15)18/h4-9,12,19,26H,10-11H2,1-3H3,(H,27,28)(H,29,30)/t19-/m0/s1
4.3 InChlKey
HWOIOGRALMIXSA-IBGZPJMESA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C(C(=O)O2)CC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)C)C(=C1)OC
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
