3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
1.9254 -1.0588 1.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9348 4.5453 -0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3181 1.1998 2.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 -0.2632 3.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1942 -4.7969 -1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9195 -1.8567 0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 -3.4822 -2.3502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3108 -4.0625 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -0.0919 -0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 0.4387 -0.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2864 1.5157 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7341 1.9471 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2184 -0.6515 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5734 0.7674 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -0.4769 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 0.1662 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -1.8309 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3248 -1.4996 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3106 -0.8095 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0647 -2.8340 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -2.6710 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8989 1.6349 -1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 -1.3297 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 2.4177 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 2.2166 -2.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 -0.9410 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3792 -2.2286 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 3.7822 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -2.7386 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 -1.4511 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 3.5810 -3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -2.3499 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 4.3639 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -0.0037 2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 -3.6757 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -2.8650 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 4.0420 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 2.2079 3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 3.4559 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7353 4.1227 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 -5.7964 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2962 -2.2376 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 2.9501 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0096 3.6170 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 3.0306 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3867 0.9116 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 1.1751 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 2.3875 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7976 2.7646 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 2.3297 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3154 0.5334 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6305 1.0583 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -0.2128 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -0.3510 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -1.9832 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2007 -1.3831 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9499 -3.7411 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 -3.4521 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 1.9512 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 1.6195 -3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 -2.5529 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -1.1480 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 4.0338 -3.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 5.4261 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 3.0976 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 2.4644 3.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8199 1.8634 3.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 3.3997 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 4.5772 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 -6.6232 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1736 -5.3855 -3.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 -6.1721 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 -1.3310 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 -2.7337 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4473 -2.8920 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 2.4974 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 3.6789 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7401 2.6368 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 28 1 0 0 0 0
2 37 1 0 0 0 0
3 34 1 0 0 0 0
3 38 1 0 0 0 0
4 34 2 0 0 0 0
5 35 1 0 0 0 0
5 41 1 0 0 0 0
6 36 1 0 0 0 0
6 42 1 0 0 0 0
7 35 2 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 18 2 0 0 0 0
16 22 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 20 1 0 0 0 0
17 55 1 0 0 0 0
18 21 1 0 0 0 0
18 56 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
25 31 2 0 0 0 0
25 60 1 0 0 0 0
26 30 2 0 0 0 0
26 34 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 33 2 0 0 0 0
29 32 2 0 0 0 0
29 35 1 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 36 1 0 0 0 0
33 64 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 43 1 0 0 0 0
39 68 1 0 0 0 0
40 44 2 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
43 45 2 0 0 0 0
43 76 1 0 0 0 0
44 45 1 0 0 0 0
44 77 1 0 0 0 0
45 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
trimethyl 5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylate
4.2 InChl
InChI=1S/C36H33NO8/c1-42-34(39)29-21-31(36(41)44-3)30(35(40)43-2)20-28(29)33(38)37(32-18-10-13-24-12-7-8-17-27(24)32)22-23-11-9-16-26(19-23)45-25-14-5-4-6-15-25/h4-9,11-12,14-17,19-21,32H,10,13,18,22H2,1-3H3/t32-/m0/s1
4.3 InChlKey
FQSCBXZGKCCVTG-YTTGMZPUSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=C(C=C1C(=O)N(CC2=CC(=CC=C2)OC3=CC=CC=C3)C4CCCC5=CC=CC=C45)C(=O)OC)C(=O)OC
4.5 lsomeric SMILES
COC(=O)C1=CC(=C(C=C1C(=O)N(CC2=CC(=CC=C2)OC3=CC=CC=C3)[C@H]4CCCC5=CC=CC=C45)C(=O)OC)C(=O)OC
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
