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
0.9123 -2.3777 1.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7654 -1.5080 0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 -2.7594 1.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 1.5835 -1.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 1.4695 0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 -1.2393 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5768 -1.1456 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 -0.8488 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 -1.6202 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 -1.8559 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 -1.4815 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 -0.7243 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 -1.5264 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 -0.4688 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 -2.0030 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -0.2528 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4136 -0.8920 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 -2.2907 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 -0.5226 -2.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8424 0.2388 -2.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0590 1.0241 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 -0.8086 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 2.6707 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 2.5828 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5019 2.0867 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 2.9979 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 2.4194 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 2.0046 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 2.9160 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2718 2.3317 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 -1.5937 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 -2.3936 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 -0.2268 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -2.4874 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7263 -0.2427 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 -0.2321 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8822 -0.5013 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 0.5153 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 -1.0832 -3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8121 0.7434 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0897 1.0017 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 -0.4660 -3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1793 0.2104 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3606 -1.0810 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2532 -1.4830 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7593 0.9663 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 2.8580 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 3.5046 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 1.7804 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 3.3858 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 1.6209 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 3.2419 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9486 2.3230 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4539 1.4093 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 3.1875 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
11 15 2 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-methylphenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
4.2 InChl
InChI=1S/C25H25NO4/c1-14-5-7-18(8-6-14)13-26-24(27)10-9-19-16(3)21-11-20-15(2)17(4)29-22(20)12-23(21)30-25(19)28/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)
4.3 InChlKey
QPLDQQXEQYNQDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CNC(=O)CCC2=C(C3=C(C=C4C(=C3)C(=C(O4)C)C)OC2=O)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
