3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 0 0 0 0 0 0999 V2000
0.0529 2.3360 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 2.5527 -1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 1.5931 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 -1.8897 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2697 -2.9750 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 0.8374 0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 -0.1860 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 -2.5727 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 -1.5824 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 -2.6912 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 -0.0258 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5058 -1.1315 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2410 0.8428 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 0.0344 -2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 -3.5453 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8595 -3.0319 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5444 1.2648 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 -0.8869 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 1.4757 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0966 0.3990 1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 2.8656 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0820 0.5895 2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 3.2636 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 4.3831 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 4.1476 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0188 2.8889 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 2.1223 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2687 -0.1365 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.2740 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9354 -1.4790 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 -0.6842 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9484 -2.4372 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2810 -2.0399 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3098 1.9034 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 -2.1360 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 -4.3427 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4806 -1.6359 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3288 -1.7573 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 -2.6676 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 -3.6632 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0387 0.6468 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9073 1.8716 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6840 0.8009 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5631 -0.6334 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0435 1.0594 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1248 -0.1373 -3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 -3.2264 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 -4.5557 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 -3.6324 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 -3.0732 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 -2.3530 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2636 -4.0342 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 2.1237 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 -1.7171 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8789 3.0216 2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 3.5726 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 1.0198 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 1.2197 3.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8109 -0.3660 3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 5.2675 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 4.8160 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 0.4929 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6555 -0.4460 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -3.4749 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3916 2.9944 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8673 1.5843 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7396 1.5127 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1046 -3.1694 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 -1.9876 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2451 -1.4487 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -4.6364 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3849 -4.5628 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7847 -4.9470 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 27 2 0 0 0 0
3 29 1 0 0 0 0
3 34 1 0 0 0 0
4 30 1 0 0 0 0
4 35 1 0 0 0 0
5 33 1 0 0 0 0
5 36 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
6 62 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 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
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 2 0 0 0 0
17 53 1 0 0 0 0
18 20 2 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
25 26 2 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide
4.2 InChl
InChI=1S/C30H37NO5/c1-18-13-22-23(30(4,5)12-11-29(22,2)3)15-19(18)14-20-9-10-24(36-20)28(32)31-27-25(34-7)16-21(33-6)17-26(27)35-8/h9-10,13,15-17H,11-12,14H2,1-8H3,(H,31,32)
4.3 InChlKey
IPEMCIBPDYCJLO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1CC3=CC=C(O3)C(=O)NC4=C(C=C(C=C4OC)OC)OC)C(CCC2(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
