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
3.7672 1.6315 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 1.3274 1.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 2.9245 0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6840 -0.9595 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0873 1.1759 -0.7899 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 0.8578 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 0.5765 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 0.8695 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 -0.6535 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 -0.7871 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 1.1454 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 0.3617 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4384 1.8025 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 1.4277 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 -1.9313 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -2.0132 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2594 0.1634 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7151 0.3241 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7150 0.9575 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6635 -2.0699 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3668 -0.9015 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8282 -0.5666 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3922 -0.2809 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5300 -1.7411 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0940 -1.4554 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6629 -2.1854 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 0.1205 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1621 1.8116 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3871 1.6553 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 -0.1008 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9347 1.9552 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 2.1113 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 -2.4550 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 -2.5937 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -1.7766 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -2.9533 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2534 1.2438 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 1.8001 -2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 0.8682 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 0.0374 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 -3.0375 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7355 -0.2298 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9597 0.2786 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 -2.3091 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1986 -1.8008 2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2097 -3.0995 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9694 -1.8894 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 47 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
12 18 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 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
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
4.2 InChl
InChI=1S/C21H21NO4/c1-14-17-9-8-16(23)12-19(17)26-21(25)18(14)10-11-20(24)22(2)13-15-6-4-3-5-7-15/h3-9,12,23H,10-11,13H2,1-2H3
4.3 InChlKey
ZDIVRSXRMCXPHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)O)CCC(=O)N(C)CC3=CC=CC=C3
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
