3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
2.6096 1.2024 -0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 1.8283 1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 3.3704 0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 -2.5136 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5228 2.1129 2.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 -2.7822 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0188 -2.3130 0.7342 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 0.1306 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1987 1.5290 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9878 -0.8962 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 2.1606 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 -2.2883 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 1.4860 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 2.3539 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 1.5952 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 1.6082 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2541 1.2939 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 1.7727 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 1.5183 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 1.2538 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 1.1601 -2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 1.5136 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 1.9162 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1868 1.8363 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -2.5577 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 -2.7511 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 -2.6675 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -2.2413 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -3.0163 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 -2.1637 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9294 -2.9388 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0156 -2.5125 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 0.1937 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 -0.2139 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9150 2.1835 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2942 1.4777 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -0.5851 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0781 -0.9515 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 3.1486 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 1.5824 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8526 -2.6413 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 -2.9921 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -2.1373 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 1.6039 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 1.1348 -3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 0.9792 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6273 0.5100 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 2.2403 -2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7949 1.7446 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 1.2977 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7248 1.3682 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5136 2.8775 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 -1.9941 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 -3.7511 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 -1.9678 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 -3.3640 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6781 -1.8300 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 -3.2123 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0035 -2.4510 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 23 2 0 0 0 0
6 25 2 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 29 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
(3,4-dimethyl-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
4.2 InChl
InChI=1S/C25H27NO6/c1-17-18(2)24(28)32-22-15-20(12-13-21(17)22)31-23(27)11-7-4-8-14-26-25(29)30-16-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15H,4,7-8,11,14,16H2,1-2H3,(H,26,29)
4.3 InChlKey
NAKPIQDDIACSPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OC(=O)CCCCCNC(=O)OCC3=CC=CC=C3)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
