3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
5.1253 0.6861 -0.7808 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -2.8289 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 0.7058 -0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -2.1322 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1971 2.0903 -0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 0.0906 -0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5205 -0.1320 0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8299 -0.3678 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8340 -0.1812 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2863 -0.3571 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 -1.7395 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 1.2460 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0392 0.9714 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8825 2.2114 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1791 1.5872 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 -1.7847 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 -0.5113 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7588 0.6510 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 -0.4362 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1071 1.8661 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 0.8015 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 -1.3294 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 1.9689 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6118 -0.5882 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5683 -2.7736 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 -0.9431 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 0.0346 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9813 -1.1774 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1051 1.1912 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 -1.2328 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4959 1.1359 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1294 -0.0761 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4402 0.9141 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8611 0.4394 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6491 -0.7772 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9222 -0.6143 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2733 -0.6496 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8760 -1.1240 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7156 -2.5379 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3716 -1.9507 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9149 1.6976 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1784 1.1770 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0480 0.7952 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5732 1.6916 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1266 2.9960 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3763 2.7282 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5728 0.8592 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9272 2.3871 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 2.7571 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 2.9102 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9722 -3.3386 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 -3.2205 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -2.9646 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 1.0157 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4634 -2.1131 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 2.1416 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8537 -2.1836 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0141 2.0719 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9059 -1.0519 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5487 1.2842 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0990 -0.3026 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9850 -0.0065 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 26 2 0 0 0 0
5 33 2 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 54 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 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
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
33 34 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-acetamidophenyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
4.2 InChl
InChI=1S/C27H28N2O5/c1-16-23-21(33-25(16)26(32)29-19-9-7-18(8-10-19)28-17(2)30)11-12-22-24(23)20(31)15-27(34-22)13-5-3-4-6-14-27/h7-12H,3-6,13-15H2,1-2H3,(H,28,30)(H,29,32)
4.3 InChlKey
XQZUUUQXWWEHGY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC2=C1C3=C(C=C2)OC4(CCCCCC4)CC3=O)C(=O)NC5=CC=C(C=C5)NC(=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
