3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-1.8887 -3.4134 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -2.6632 -1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4401 -1.1548 2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 -0.8064 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 -0.1936 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3239 0.4249 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 2.1418 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8680 1.3990 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 -0.6961 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 1.0159 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8413 0.2753 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 1.6162 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2732 0.8771 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 2.5852 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8459 -1.3115 0.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1376 -2.4998 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 -0.7808 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 -0.2186 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6605 0.3677 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0682 -0.3011 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8615 0.8953 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 0.2265 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1661 0.8247 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4500 1.3896 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3278 0.0568 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 2.9914 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8396 1.7220 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 -1.0444 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 -1.5428 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 1.4137 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5536 0.7109 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 -0.5440 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 0.6633 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 2.4156 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 1.3107 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 0.0401 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 1.6635 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 3.4016 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 2.9777 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 -1.6356 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 -0.4943 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0807 -4.2019 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4362 0.4350 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -0.7957 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5523 1.3585 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 0.1556 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 1.7515 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7739 2.2417 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2323 0.6245 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 42 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 41 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetic acid
4.2 InChl
InChI=1S/C20H25NO3/c1-12-2-4-16(5-3-12)18(22)21-17(19(23)24)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15,17H,6-11H2,1H3,(H,21,22)(H,23,24)/t13?,14?,15?,17-,20?/m1/s1
4.3 InChlKey
RDEVIOIJOIUWIF-SJFHUFEGSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)O)C23CC4CC(C2)CC(C4)C3
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
