3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-2.4610 3.0277 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 3.5856 -0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 -0.1337 1.7858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -0.9538 -1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 -1.2554 2.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8252 0.5113 -0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0103 -0.0927 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 1.2967 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 1.3429 -0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9340 -0.8497 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 -0.9427 2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 2.7603 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 -0.5845 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4547 -1.3563 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 -1.4360 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 -0.7111 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1246 -0.7714 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -2.6938 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 -2.7898 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 0.4539 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9148 -0.1996 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 -3.4188 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5248 0.4693 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 -0.7546 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 1.0635 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7032 1.0753 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 1.6759 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5337 1.6816 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5449 0.0734 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 1.8308 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 1.8796 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 0.9457 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8159 -0.2491 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4416 -1.1321 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2885 -1.7734 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -1.5261 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 -0.3400 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 -1.6798 2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 0.7489 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 0.3495 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 -3.1996 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 -3.3685 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 -0.2092 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -4.4734 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3473 3.9426 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7386 1.0695 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9759 1.0789 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 2.1491 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4561 2.1590 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 45 1 0 0 0 0
2 12 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 13 2 0 0 0 0
5 24 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 24 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C22H21NO5/c1-13(2)10-18(21(25)26)23-20(24)16-8-5-7-14(11-16)17-12-15-6-3-4-9-19(15)28-22(17)27/h3-9,11-13,18H,10H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1
4.3 InChlKey
SUVODTLFEXLARO-SFHVURJKSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C1=CC=CC(=C1)C2=CC3=CC=CC=C3OC2=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
