3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-0.3142 0.4159 -1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 0.9708 -0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 -3.5752 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5488 2.4280 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6053 1.5802 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3806 -1.2707 -0.3146 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 0.1077 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 -0.5884 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8978 -0.8402 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2577 1.4450 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9945 -0.5050 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 -0.7576 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 1.5206 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6620 -1.4592 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0246 0.8220 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4366 0.5714 1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 0.1892 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 1.4273 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 -0.9731 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 1.5030 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -0.8972 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0082 0.3408 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -0.7044 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 -0.2208 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7579 -1.2005 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3813 0.0374 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4565 -2.3550 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7387 0.1226 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8138 -2.2698 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4550 -1.0309 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4077 1.4138 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0917 3.7525 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0424 -1.0319 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0323 -1.4624 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6416 2.4523 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 -1.5129 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8658 0.0975 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 -0.3368 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0189 -1.7764 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 2.0002 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 2.1777 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2947 -2.4745 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7266 -1.5485 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0956 0.7770 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9197 1.4498 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 1.0189 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4976 0.5222 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 2.3728 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4819 -1.9494 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 2.4698 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 -1.8219 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1481 -1.4125 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7804 -1.1976 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 -2.2060 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8782 0.9553 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3842 -3.1601 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5124 -0.9818 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5029 -4.2531 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2902 4.4436 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4696 4.0243 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8863 3.8195 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 24 2 0 0 0 0
3 27 1 0 0 0 0
3 58 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 31 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 54 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 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
18 48 1 0 0 0 0
19 21 2 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-4-hydroxybenzoate
4.2 InChl
InChI=1S/C26H29NO5/c1-31-25(30)19-2-7-23(28)22(11-19)27-24(29)15-32-21-5-3-20(4-6-21)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18,28H,8-10,12-15H2,1H3,(H,27,29)
4.3 InChlKey
BJRPPNOJYFZSLY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=C(C=C1)O)NC(=O)COC2=CC=C(C=C2)C34CC5CC(C3)CC(C5)C4
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
