3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-0.6891 2.0175 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5598 -0.2447 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 1.2848 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -0.7818 0.6312 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 2.5729 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -2.3446 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 1.1871 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9131 -1.1565 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 0.1091 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3016 -0.3377 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1750 0.9636 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5821 -1.4156 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 2.5630 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 3.2763 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8230 3.5365 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -3.1181 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 -3.2928 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 -1.9357 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 -0.5970 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -1.0461 0.3904 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6100 -1.3539 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5692 0.1136 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4724 0.2558 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 -2.4252 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 3.5877 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 2.0225 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 2.1590 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 2.6528 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 4.2311 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 3.5002 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 4.5097 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 3.1078 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 3.7258 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -3.9458 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -3.5537 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0898 -2.4627 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 -3.7328 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 -4.1264 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 -2.7640 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -2.8219 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -1.2997 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 -1.4217 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 0.1890 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 -1.5082 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3812 0.0412 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9761 -1.9299 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 1.7264 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 -0.5012 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6670 -1.5794 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1624 -2.2183 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9705 0.5338 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 47 1 0 0 0 0
2 22 1 0 0 0 0
2 51 1 0 0 0 0
3 22 2 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 23 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]propanoic acid
4.2 InChl
InChI=1S/C18H29NO3/c1-11(16(21)22)19-10-12-8-13(17(2,3)4)9-14(15(12)20)18(5,6)7/h8-9,11,19-20H,10H2,1-7H3,(H,21,22)
4.3 InChlKey
UHLICZSSTQEKTI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)O)NCC1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)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
