3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-3.3075 -2.0046 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3651 -1.1222 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5401 -2.4358 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 0.1727 1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4740 -0.6484 -0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7380 1.0965 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2879 0.7483 -0.6852 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 0.2876 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 0.7194 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3187 2.1668 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 -1.0647 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 -1.5586 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0778 -0.6783 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3382 2.9240 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 1.1581 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 0.6778 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9295 -0.1964 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 -0.5718 -0.5407 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7081 -3.0139 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 -1.6265 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 4.3833 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 -1.7072 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 0.1404 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4310 1.5013 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6647 0.6521 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 2.2360 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6626 2.6515 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3555 2.8755 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0585 2.4684 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 2.2245 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 1.3790 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9765 0.0893 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 0.1570 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 -3.3091 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4096 -3.6251 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 -3.2666 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 4.8822 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7062 4.4744 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7209 4.9130 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4498 -1.3528 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 -2.4239 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -2.2620 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 0.6862 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6356 2.2697 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 1.9668 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2906 -1.1793 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 20 2 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 46 1 0 0 0 0
6 25 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2R)-2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxypropanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C18H21NO6/c1-4-5-12-8-16(22)25-17-10(2)14(7-6-13(12)17)24-11(3)18(23)19-9-15(20)21/h6-8,11H,4-5,9H2,1-3H3,(H,19,23)(H,20,21)/t11-/m1/s1
4.3 InChlKey
NMSIOKJAAOZBDD-LLVKDONJSA-N
4.4 Canonical SMILES
CCCC1=CC(=O)OC2=C1C=CC(=C2C)O[C@H](C)C(=O)NCC(=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
