3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
4.3988 1.1422 -0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 2.8845 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 3.7033 -0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 1.4972 -1.0551 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 -3.6027 -1.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 -3.3625 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8045 -0.1797 0.4123 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 -0.8680 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 -2.2275 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6727 -2.7037 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7547 -1.6025 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9264 -0.0478 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3495 -0.3480 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 -0.1291 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0807 1.0950 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 -0.3541 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4691 0.6440 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 2.1144 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8549 1.8445 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 0.4806 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 1.5027 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 1.4881 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 2.7788 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 -0.8570 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 0.9540 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7056 -0.8686 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9969 -1.9509 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 -3.0274 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3877 -2.1972 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 -2.9433 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0163 -3.5831 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 -3.0197 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7011 -1.9937 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9320 -1.3227 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4846 -0.5370 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9894 0.4965 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 -1.3083 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4259 3.0571 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6066 2.4896 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 0.9068 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 -1.0461 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -1.6628 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 -0.9442 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 -0.5574 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 -1.3017 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1610 -0.1403 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1981 -1.4914 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 -2.4342 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -4.3027 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 28 1 0 0 0 0
5 49 1 0 0 0 0
6 28 2 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C21H21NO6/c1-11-13-8-15-12-4-2-3-5-16(12)27-18(15)10-17(13)28-21(26)14(11)9-19(23)22-7-6-20(24)25/h8,10H,2-7,9H2,1H3,(H,22,23)(H,24,25)
4.3 InChlKey
AEVSEJRAHLUEDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC3=C(C=C12)C4=C(O3)CCCC4)CC(=O)NCCC(=O)O
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
