3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
5.7083 0.5190 0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 -1.2122 1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0772 1.9828 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4681 -0.1942 -1.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 -1.4631 -1.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6899 3.5264 -0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -1.3387 0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5021 1.6202 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6587 2.4657 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9063 2.4351 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7378 1.0683 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4527 -2.0342 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 -2.3929 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 -1.7646 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2467 -0.3250 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6890 -0.3772 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7310 0.6352 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.4737 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0767 -0.0120 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 -0.9367 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3913 0.3748 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2642 -1.6918 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 -1.9685 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3772 1.2778 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1303 -1.0775 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3779 2.3571 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6501 2.6205 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1172 3.4515 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 2.0463 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4699 1.8170 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 2.7924 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5206 3.3005 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5510 0.6804 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4917 1.8552 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1920 0.2561 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 -2.8570 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -1.1508 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 -3.2851 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 -2.6136 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 -0.8981 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -2.6402 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 -1.3327 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 1.1870 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 -2.5262 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 -2.9962 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3923 1.5836 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2286 -1.6035 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8870 -1.8044 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1146 -0.6608 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 26 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 42 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
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-methyl-2-oxochromen-7-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
4.2 InChl
InChI=1S/C19H23NO6/c1-12-10-17(22)25-15-11-13(7-8-14(12)15)24-16(21)6-5-9-20-18(23)26-19(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,23)
4.3 InChlKey
UWCMLPHGDFDBEH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)CCCNC(=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
