3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
4.4861 0.2026 0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4626 -2.0095 1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 -3.0722 2.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3090 -1.4632 -1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 2.9447 2.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 -0.3911 0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 4.0988 0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 -1.6366 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 -0.5116 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 -1.5118 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 -0.4200 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -2.2997 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -0.9048 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 -1.1298 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1443 -2.8019 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0605 0.0936 -1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 -3.5554 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9474 0.5098 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 -2.6536 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 -2.3570 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 -0.7940 2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 -2.6818 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2102 0.2478 -3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2471 1.1955 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7081 -1.4540 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 0.9125 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 1.8629 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4178 1.2469 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 3.1477 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 2.5317 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 3.4822 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 3.9501 1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 5.2213 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5273 -1.2028 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 -4.4392 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -3.9662 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 -2.9844 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 -1.3514 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7950 -2.7558 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 -0.2167 3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -1.7889 3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 -0.2905 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6522 -2.3765 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5591 -3.2563 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 1.0685 -3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 0.4635 -3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 -0.6673 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0149 0.5279 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5694 1.5211 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1914 2.0813 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 -0.5438 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 1.5435 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 0.5670 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 2.7931 -3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 4.4794 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 5.0116 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 6.0351 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 5.4816 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 5.0803 3.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 25 2 0 0 0 0
5 32 2 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 51 1 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
7 56 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 24 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-acetamidophenyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
4.2 InChl
InChI=1S/C26H26N2O5/c1-13-16(4)32-24-15(3)25-22(12-21(13)24)14(2)20(26(31)33-25)9-10-23(30)28-19-8-6-7-18(11-19)27-17(5)29/h6-8,11-12H,9-10H2,1-5H3,(H,27,29)(H,28,30)
4.3 InChlKey
NDIZVGGHJLWZBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC2=C(C3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NC4=CC=CC(=C4)NC(=O)C)C)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
