3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.6619 -1.8199 -1.1606 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1946 1.9870 -0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 1.9318 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 -0.5987 -2.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8299 2.1210 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0143 4.0087 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 -0.7986 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3933 -0.7069 0.4079 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1755 -0.1545 -0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3182 -0.2925 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -2.2270 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 1.3633 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5482 -0.6875 2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 -0.9682 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 -1.6959 -0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1098 -3.0915 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 -1.2267 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9942 -0.0196 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8235 0.7291 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 0.6608 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5968 0.1459 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6916 -1.9987 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 -1.4001 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5592 0.0277 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1874 3.4164 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2245 1.9894 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 2.7969 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9607 -0.4523 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 -0.0971 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2091 -1.0575 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6547 -0.7023 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0560 -1.1824 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2988 -0.2524 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -0.3617 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 0.7948 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4379 -0.7336 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7489 -2.7654 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5028 -2.5742 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4845 -2.5109 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 -1.0481 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4833 -0.2712 3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4624 -0.3053 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6340 -1.7735 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 -1.1222 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 -3.6728 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 -3.6374 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 -3.0727 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 0.7642 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -3.0713 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 -2.0343 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3600 3.8219 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1156 3.7409 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1289 3.7828 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 2.5468 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 -0.3638 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1083 0.2708 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5214 -1.4317 2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3143 -0.8000 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0279 -1.6538 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 27 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
20 26 2 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoate
4.2 InChl
InChI=1S/C25H27NO6/c1-5-15(2)23(25(29)30-4)26-24(28)16(3)31-18-11-12-19-20(17-9-7-6-8-10-17)14-22(27)32-21(19)13-18/h6-16,23H,5H2,1-4H3,(H,26,28)/t15?,16?,23-/m1/s1
4.3 InChlKey
BTYHVYXEVYVEEP-AZGABAMRSA-N
4.4 Canonical SMILES
CCC(C)[C@H](C(=O)OC)NC(=O)C(C)OC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC=CC=C3
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
