3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
-2.8863 -0.2133 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 1.2356 1.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5441 -2.2363 1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3606 1.6989 -1.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 0.3441 0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3065 -0.2045 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3626 1.2324 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3548 -1.1257 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3699 -0.7274 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8252 1.2263 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8175 -1.1198 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8325 -0.7224 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8626 0.3099 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8787 0.7054 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8710 -1.6375 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 0.5607 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8053 0.5042 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0514 1.2396 1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 -0.2837 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 1.1863 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 -0.3371 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9689 0.3980 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 -0.4428 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 -0.3579 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2286 -1.2596 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2793 0.6361 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6613 0.7291 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6106 -1.1664 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3269 -0.1720 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7300 2.2511 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7154 -1.7768 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7418 -1.0985 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4400 1.6071 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 1.9558 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 -2.1383 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 -0.7812 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5078 -0.1450 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -1.7377 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9591 0.3180 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5140 0.6824 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5416 1.3624 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9755 0.7198 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9677 -1.6632 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 -2.6664 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 1.8598 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 -0.8691 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9261 1.7638 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.9615 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 0.9011 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 -0.1080 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 -1.4956 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7666 1.3432 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1420 -1.8617 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4032 -0.1102 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1700 -2.7626 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3023 1.6155 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 25 1 0 0 0 0
3 55 1 0 0 0 0
4 27 1 0 0 0 0
4 56 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 49 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 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
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-adamantyl 4-[(2,5-dihydroxyphenyl)methylamino]benzoate
4.2 InChl
InChI=1S/C24H27NO4/c26-21-5-6-22(27)19(10-21)14-25-20-3-1-18(2-4-20)23(28)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h1-6,10,15-17,25-27H,7-9,11-14H2
4.3 InChlKey
YJZSUCFGHXQWDM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC=C(C=C4)NCC5=C(C=CC(=C5)O)O
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
