3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 83 0 1 0 0 0 0 0999 V2000
-4.4648 0.4648 0.0375 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2084 0.2062 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 1.7387 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 1.0342 2.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 -0.1839 -1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5241 1.1865 0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7161 -0.0313 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 0.3361 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 0.7655 0.8226 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -0.7084 0.8411 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -1.2169 -0.9017 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7406 -2.2262 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -0.8251 -2.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3250 -0.3964 0.2958 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8588 0.2288 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2711 -3.3633 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5454 -2.5844 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3564 0.6437 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 0.9588 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 1.5643 0.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8897 3.0832 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0525 3.9016 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 3.6026 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8511 3.3244 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 -1.6326 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 -0.0569 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 -2.8090 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6729 -2.1585 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6217 -0.8716 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -3.7169 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 -3.0682 2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 -4.2189 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8791 1.5343 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6288 2.7556 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 1.9750 -2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7667 0.7643 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7541 -1.3429 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 -0.6440 -3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 -0.9895 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -0.0684 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 1.1992 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 -4.1862 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 -3.0663 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5060 -3.7409 -2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1532 -1.8417 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 -2.8542 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7680 -3.4697 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 1.4731 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8939 0.8745 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 0.7318 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 3.6098 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 4.9733 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 3.7554 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3022 3.1306 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 4.6844 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 3.4072 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8228 3.1793 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 4.3682 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 2.7090 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7938 -0.5077 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 -3.4204 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3546 -2.4818 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -1.3447 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 -2.7191 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 -0.5246 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3870 -1.5355 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -4.5726 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4661 -3.1758 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -3.4715 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -2.4886 2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9878 -4.8886 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 -4.8101 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 3.4371 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5478 2.4651 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0148 3.3208 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8500 2.3646 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 1.1819 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 2.7797 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0773 1.4128 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6782 0.3914 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2524 -0.0931 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 29 1 0 0 0 0
1 33 1 0 0 0 0
2 18 1 0 0 0 0
2 49 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 26 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
9 50 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 60 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 31 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
4.2 InChl
InChI=1S/C26H45N3O6S/c1-23(2,3)19(20(30)29-14-16-17(25(16,7)8)18(29)21(31)32)27-22(33)28-26(12-10-9-11-13-26)15-36(34,35)24(4,5)6/h16-19H,9-15H2,1-8H3,(H,31,32)(H2,27,28,33)/t16-,17-,18-,19+/m0/s1
4.3 InChlKey
MNCDHDPDNUSTLV-CADBVGFASA-N
4.4 Canonical SMILES
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(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)NC3(CCCCC3)CS(=O)(=O)C(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
