3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
4.3799 0.9204 -0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1601 0.1496 0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 -1.1980 2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 -0.9030 -1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7761 0.0845 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4134 -1.4206 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7493 -0.2431 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 -1.0071 1.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3641 -2.5079 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 1.4782 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -3.1292 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 -0.7185 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 0.3421 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 2.1830 -2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8231 2.4750 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 0.2388 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1641 -4.6039 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 0.4323 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 1.0278 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -0.0579 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0673 -0.3659 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3744 1.2778 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 1.5233 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 1.8195 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 0.4576 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9413 2.4371 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6571 -0.6919 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 -0.6719 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 -2.6766 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -3.0391 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -2.6071 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7133 -3.0266 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 -0.0533 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4428 -0.5083 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7106 0.6802 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8160 -0.0397 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 2.9663 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 1.4792 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8706 2.6387 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9421 2.0193 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7047 3.1122 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 3.1267 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 -5.0307 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 -5.1668 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 -4.7426 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7126 -1.2187 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 2.1524 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 2.6794 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2418 0.6125 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5278 3.3835 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7223 2.3417 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0306 2.5006 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 16 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-methyl-2-oxochromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
4.2 InChl
InChI=1S/C20H25NO6/c1-6-7-15(21-19(24)27-20(3,4)5)18(23)25-13-8-9-14-12(2)10-17(22)26-16(14)11-13/h8-11,15H,6-7H2,1-5H3,(H,21,24)/t15-/m1/s1
4.3 InChlKey
OFFLAFFMIABAGV-OAHLLOKOSA-N
4.4 Canonical SMILES
CCC[C@H](C(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C)NC(=O)OC(C)(C)C
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
