3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-5.1611 -1.4816 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 2.0998 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 -2.4671 1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 3.7939 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 1.5192 -1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 1.6959 0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2094 -0.5338 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 0.6344 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 1.3496 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 0.3555 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9187 -0.9762 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8251 -0.0720 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2772 -1.3040 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2426 0.7450 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 -0.1427 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 -1.8910 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -1.4785 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0551 0.3547 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 1.6499 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 2.6052 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 2.2674 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -0.6392 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 1.7941 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 1.2480 -0.5020 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1171 -3.1796 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 -0.2608 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 1.9492 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 -0.9434 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 -0.9668 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7469 -2.3320 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 -2.3552 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4493 -3.0378 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5062 1.3492 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3539 0.2439 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8943 1.9814 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0590 2.0028 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2113 -0.9288 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6471 0.6326 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0863 0.4064 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6374 -2.1692 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8605 -1.7023 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1348 -0.6693 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2750 -2.9318 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 1.9989 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 3.3618 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 -1.3085 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 -1.1761 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 -0.1394 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 1.5538 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1753 1.9016 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 -3.5944 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 -2.5454 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 -4.0113 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6256 1.6932 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2276 3.0376 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1725 1.6645 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8531 -0.4046 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 -0.4627 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0804 -2.8635 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 -2.9048 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 -4.1189 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 20 2 0 0 0 0
5 23 2 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)-N-[(1S)-1-phenylethyl]acetamide
4.2 InChl
InChI=1S/C26H29NO5/c1-15-19(13-22(28)27-16(2)17-9-7-6-8-10-17)25(29)31-24-18-11-12-26(3,4)32-20(18)14-21(30-5)23(15)24/h6-10,14,16H,11-13H2,1-5H3,(H,27,28)/t16-/m0/s1
4.3 InChlKey
KVBYWCFONLWKIF-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OC)(C)C)CC(=O)N[C@@H](C)C4=CC=CC=C4
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
