3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
4.9911 -1.0743 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2565 -1.4142 0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2478 -0.9712 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 -0.5319 1.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 1.1368 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 -0.7105 -0.7330 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 0.9559 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7483 -0.4245 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 -1.2368 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8898 1.7369 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -0.6559 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0820 1.1034 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 1.5213 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 0.7231 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 -1.3732 -0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7820 -2.7157 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1741 -0.3780 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 3.2215 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 1.7844 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -0.8161 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9479 -2.7716 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 -0.2385 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2230 -0.2146 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 0.1891 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5263 0.2505 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0670 0.6539 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9483 0.6847 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5855 1.5654 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2173 2.5931 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 1.2008 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -0.7144 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 -3.1946 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 -3.1715 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 -2.9533 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 3.4213 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 3.7072 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6497 3.7233 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1615 1.3355 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3957 2.8442 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7809 1.6884 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6479 -2.7911 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 -3.1854 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -3.4498 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8079 -0.9798 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 -0.5507 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 0.1984 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2086 0.2718 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3300 0.9766 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9936 2.4295 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5405 0.7412 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6294 1.8926 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
6 44 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-(4-methoxyphenyl)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanamide
4.2 InChl
InChI=1S/C22H23NO5/c1-12-13(2)22(25)28-20-14(3)19(11-10-18(12)20)27-15(4)21(24)23-16-6-8-17(26-5)9-7-16/h6-11,15H,1-5H3,(H,23,24)/t15-/m0/s1
4.3 InChlKey
NADHRHMVBXDICQ-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)O[C@@H](C)C(=O)NC3=CC=C(C=C3)OC)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
