3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
4.6818 0.5583 -0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 -2.2525 1.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 0.2404 -1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 -2.0107 0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3906 -0.3935 -1.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 0.0222 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7703 0.0577 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 0.9914 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 1.5223 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0283 2.1287 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 -1.3977 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2511 -1.4383 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 0.4447 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5585 -0.4879 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 -0.5111 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 1.3196 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 0.3918 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 -1.2543 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 1.3141 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0735 -0.7582 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 -2.3509 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4482 -1.1079 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8185 -0.6147 -1.0754 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4844 0.2230 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4188 -0.3816 -2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9939 1.4945 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5890 -0.2768 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 2.2663 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2028 0.4948 1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7122 1.7664 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2598 -0.5597 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1002 -0.2863 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0282 1.3798 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3107 0.5076 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2199 2.0475 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1221 1.6099 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 2.5651 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 2.9302 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1419 -1.7742 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 -2.0763 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 2.0293 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8450 1.9951 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -2.0111 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9504 -2.7399 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6030 -3.2130 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 0.3580 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 -1.6720 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 0.6571 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9380 -1.0244 -3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -0.5972 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1449 1.9167 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9820 -1.2651 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 3.2578 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0633 0.1060 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1908 2.3676 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 22 2 0 0 0 0
5 22 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 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 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
1-methyl-9-oxo-N-[(1R)-1-phenylethyl]spiro[8H-furo[3,2-f]chromene-7,1'-cyclopentane]-2-carboxamide
4.2 InChl
InChI=1S/C25H25NO4/c1-15-21-19(29-23(15)24(28)26-16(2)17-8-4-3-5-9-17)10-11-20-22(21)18(27)14-25(30-20)12-6-7-13-25/h3-5,8-11,16H,6-7,12-14H2,1-2H3,(H,26,28)/t16-/m1/s1
4.3 InChlKey
MBMJPXDVVNGRHF-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1=C(OC2=C1C3=C(C=C2)OC4(CCCC4)CC3=O)C(=O)N[C@H](C)C5=CC=CC=C5
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
