3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-4.5368 -0.2323 1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0334 -1.2348 -0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9629 -1.4819 1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 0.4773 -1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -0.0596 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 -1.0482 0.3777 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 0.1890 0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0301 1.7992 -0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0073 2.8598 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 1.7351 -1.4046 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6810 0.5949 0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4166 0.5039 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 4.2426 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 2.8182 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 -0.3944 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -1.0263 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 -1.5158 -0.3123 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3340 -3.0433 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 -3.5115 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 -3.7758 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 -3.4546 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3894 -0.0759 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 1.1552 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 0.7043 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 1.2516 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 2.5232 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0775 2.0643 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 1.9306 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 0.8310 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 0.7639 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 -0.2329 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 4.7631 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 4.2409 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 4.8214 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0811 3.2247 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 3.4617 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 1.8544 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -1.0693 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2789 -0.8719 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7020 -1.3698 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 -3.0060 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 -4.5909 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8445 -3.3006 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6130 -4.8487 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4543 -3.7146 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3044 -3.4382 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5289 -4.5310 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 -3.2245 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 -2.9337 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -0.3431 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6485 -0.3075 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 0.6956 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 1.3735 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 1.5623 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2305 1.9757 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8952 0.2824 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 2.5647 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 3.3012 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 2.8067 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 39 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 22 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 50 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
4.2 InChl
InChI=1S/C19H33N3O4/c1-17(2,3)13(20-16(26)21-18(4,5)6)14(23)22-9-10-11(19(10,7)8)12(22)15(24)25/h10-13H,9H2,1-8H3,(H,24,25)(H2,20,21,26)/t10-,11-,12-,13+/m0/s1
4.3 InChlKey
ODCGBMOBUUHGRG-ZDEQEGDKSA-N
4.4 Canonical SMILES
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)O)C
4.5 lsomeric SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)O)C
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
