3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
2.6479 -3.7955 0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 1.2584 -1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 2.2486 1.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8157 3.4160 2.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8235 -0.1685 0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 0.3976 0.3809 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -3.2445 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 -0.9706 -0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9775 -1.7450 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 -1.6632 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 -3.1347 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 -3.9977 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3587 -3.5058 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 1.4082 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 2.7517 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 3.5456 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 2.8181 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 2.1729 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1052 1.5447 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2447 2.8644 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 1.6041 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7878 2.0350 -2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8552 0.8899 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 1.0374 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 0.3890 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0979 0.3163 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 -1.3115 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1348 -2.1710 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4298 -1.5477 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8305 -3.4421 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 -0.9527 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9424 -1.3031 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -1.6308 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6781 -1.1698 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 -1.5810 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6400 -3.6331 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -3.2653 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9021 -5.0733 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 -3.8866 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9476 -3.6379 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 -4.5719 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 -3.1925 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -2.9780 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 0.6076 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 3.3319 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 2.6004 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0698 4.5060 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 3.8332 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 2.4179 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 2.5697 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 0.9790 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 0.8148 -2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 1.1036 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6391 -0.1523 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3326 -1.9059 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 -0.9793 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2431 -0.6955 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0657 -2.2553 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9928 -1.1962 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8981 -3.8939 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5070 -4.0617 1.0405 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 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 44 1 0 0 0 0
7 9 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 10 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
21 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 26 2 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4R)-2,2-dimethyloxan-4-yl]-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide
4.2 InChl
InChI=1S/C24H31NO5/c1-15(2)14-28-18-6-7-19-16(3)20(23(27)30-21(19)12-18)8-9-22(26)25-17-10-11-29-24(4,5)13-17/h6-7,12,17H,1,8-11,13-14H2,2-5H3,(H,25,26)/t17-/m1/s1
4.3 InChlKey
KUEGNVFMYXBAPX-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=C)C)CCC(=O)N[C@@H]3CCOC(C3)(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
