3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
0.7712 0.5040 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -3.3482 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1169 0.9720 -0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5860 1.8428 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7180 -0.3469 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2007 0.9608 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 0.5644 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 -0.1766 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 -0.2190 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9093 0.9774 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 -0.5682 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5907 1.8325 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1447 -0.2527 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 -0.5894 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5648 0.6068 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0970 -1.0482 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 0.2445 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2714 -1.8561 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -2.1880 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 -1.2530 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 -0.1525 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 1.3429 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 1.1426 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7298 0.6247 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1067 -0.0133 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4200 0.3964 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3862 1.5700 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9189 -0.5508 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 1.5876 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6238 2.1833 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5132 1.2822 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 2.7126 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0891 -0.8860 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1835 0.0770 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 -0.8729 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -1.1961 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 0.9352 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 -2.6783 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -2.2602 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0379 2.3542 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 2.0405 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0193 -1.3192 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2143 -0.6208 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1805 -0.6590 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1530 1.2069 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5867 -0.1925 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5518 -0.2303 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 19 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 24 2 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 15 2 0 0 0 0
10 29 1 0 0 0 0
11 18 2 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-N-[4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetamide
4.2 InChl
InChI=1S/C21H21NO4/c1-13(2)14-4-6-15(7-5-14)20-11-18(23)17-10-16(8-9-19(17)26-20)22-21(24)12-25-3/h4-11,13H,12H2,1-3H3,(H,22,24)
4.3 InChlKey
AEGVREWBQWILDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)NC(=O)COC
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
