3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
5.9216 -0.8749 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 2.6245 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4613 -1.1005 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 1.6979 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3330 0.6225 0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5067 -1.6717 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -0.5810 -0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5368 0.3215 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5825 0.3142 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0312 0.2344 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6600 -0.7129 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6045 -0.7492 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9097 1.5694 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 1.5812 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5517 -0.8946 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 0.2633 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 0.1357 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9609 -2.1603 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 -1.1489 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 1.0064 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 -2.3155 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1177 0.2086 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 2.4805 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 0.5206 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -0.5965 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2610 -1.8115 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2847 0.6032 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6550 -1.8266 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 0.5880 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3639 -0.6269 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8172 -0.6433 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7590 0.7384 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1327 2.2041 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8819 1.2974 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 0.0408 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2130 -0.1158 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5191 1.2092 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2113 -1.7019 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1838 -0.4480 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6368 -1.7618 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6277 -0.4778 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3446 2.4762 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0626 1.5956 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 -3.0479 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 -3.2947 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5993 2.9244 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 2.8961 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7272 2.8428 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 -1.5032 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7206 -2.7533 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 1.5836 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1693 -2.7840 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1900 1.5454 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1324 0.2219 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1946 0.2809 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2182 2.3296 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7485 2.7367 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6874 2.6786 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 24 2 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 31 2 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclopentane]-2-carbonyl)amino]benzoate
4.2 InChl
InChI=1S/C26H25NO6/c1-3-31-25(30)16-6-8-17(9-7-16)27-24(29)23-15(2)21-19(32-23)10-11-20-22(21)18(28)14-26(33-20)12-4-5-13-26/h6-11H,3-5,12-14H2,1-2H3,(H,27,29)
4.3 InChlKey
VQZQPOYKHNFWBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C3=C(O2)C=CC4=C3C(=O)CC5(O4)CCCC5)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
