3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
9.4649 -1.3335 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 2.2501 0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4431 -0.0808 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 1.3097 -1.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 3.3395 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8322 -0.5121 -0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3986 0.7677 0.6258 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3652 -1.8186 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4598 -0.0852 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3782 -0.5647 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8843 -1.7427 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9765 -0.0494 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8348 0.8001 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 1.1856 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 1.0365 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 -0.1108 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4805 -0.1114 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 0.9094 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 1.0732 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 -1.1778 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5293 1.0288 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 -1.2531 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1335 0.0367 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9501 2.2972 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3695 1.1939 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 -1.4291 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7425 -2.0832 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8028 -1.3686 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 -3.5075 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9439 -2.1146 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0982 -2.5872 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1729 0.9295 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1932 -0.7695 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9286 -0.8626 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0735 -1.3167 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2878 -2.7300 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1914 -1.0513 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2870 0.6997 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4492 0.2101 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1005 1.5597 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1910 1.1331 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 0.5262 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 2.1890 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 1.6108 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9315 -0.1033 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0201 0.5301 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 -2.2037 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7776 2.1272 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 -2.1938 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 -1.7682 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 -1.3901 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8274 -1.6166 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7298 -3.9645 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 -3.6218 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0131 -4.0669 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 21 2 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 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
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 25 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
20 27 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ylethyl)propanamide
4.2 InChl
InChI=1S/C22H26N2O5/c1-14-13-28-19-12-20-18(11-17(14)19)15(2)16(22(26)29-20)3-4-21(25)23-5-6-24-7-9-27-10-8-24/h11-13H,3-10H2,1-2H3,(H,23,25)
4.3 InChlKey
FRQPPMMXJRFDLM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCCN4CCOCC4)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
