3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-1.0057 1.3621 -1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 -2.2185 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4037 -3.0675 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 -0.1393 -1.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 -2.5517 1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 -3.9347 0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1321 0.0345 0.1385 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5050 -0.3195 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2877 -0.7624 -0.1966 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8953 1.1370 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0963 1.5539 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 1.1655 -0.1814 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1091 0.2811 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8998 -2.1975 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5119 2.9876 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 0.0325 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 0.9230 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 -0.8476 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1793 -0.4850 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5658 2.5267 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 -0.4221 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 1.3831 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 1.8243 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4078 0.2977 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3053 -1.7975 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 -2.7427 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7723 0.8780 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 0.4655 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9460 1.6261 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3910 1.2136 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7554 1.7939 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3528 -0.9754 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3042 -0.4501 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4802 -0.6625 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0545 1.8044 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1335 1.2606 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9437 0.8880 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8514 1.4564 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0264 0.3409 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 0.6727 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7953 3.1102 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3714 3.2648 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6964 3.6841 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0420 3.0189 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 3.1848 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 2.4594 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3380 -1.1399 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 2.1150 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 2.8761 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2652 -2.2375 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -3.9919 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1519 0.7578 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9470 0.0209 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2295 2.0784 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0213 1.3447 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6692 2.3765 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 26 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]hexanoic acid
4.2 InChl
InChI=1S/C24H25NO6/c1-3-4-10-20(24(28)29)25-23(27)15(2)30-17-11-12-18-19(16-8-6-5-7-9-16)14-22(26)31-21(18)13-17/h5-9,11-15,20H,3-4,10H2,1-2H3,(H,25,27)(H,28,29)/t15?,20-/m1/s1
4.3 InChlKey
STJZBTOOLUFIJY-YQYDADCPSA-N
4.4 Canonical SMILES
CCCC[C@H](C(=O)O)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
