3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-3.7956 2.1683 1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -1.4204 -1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 -0.1974 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 -0.7448 1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1944 -2.0455 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 -0.1124 -0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 -2.1601 -2.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 1.1189 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 2.3138 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2156 2.9092 -1.5519 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3095 3.5550 0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7376 0.9760 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4618 1.5701 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 2.2137 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6140 2.7413 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7117 3.3841 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 3.9775 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -0.2131 0.0868 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4822 -1.9447 1.4047 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3820 -3.0810 1.7975 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8677 -1.6632 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2858 -1.2756 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 -3.9239 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 -3.1355 -0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0351 -2.5901 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -0.3856 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 -0.4474 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 0.5051 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3169 -1.9031 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3192 -0.1891 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 3.2178 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 4.3204 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 0.2431 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 0.6719 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 1.6983 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0192 0.8397 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 1.9176 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 2.3529 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 3.6787 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 1.9992 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 3.1050 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 4.3369 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 4.9419 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 4.1194 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5569 -0.5046 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 -1.8153 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1763 -3.6417 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9574 -1.2470 2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6404 -1.3352 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 -4.8658 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 -4.1703 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -3.7700 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 1.8894 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 0.1144 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5154 0.5359 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 0.2312 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 1.5244 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 -2.2104 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 -2.5713 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7827 -2.1035 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3347 -0.3597 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -0.8386 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2533 0.8412 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 53 1 0 0 0 0
2 22 2 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 26 1 0 0 0 0
6 54 1 0 0 0 0
7 25 3 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 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 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
4.2 InChl
InChI=1S/C23H33N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22/h13-18,29H,4-10,12H2,1-3H3,(H,25,28)/t13?,14?,15-,16+,17+,18-,22?,23?/m1/s1
4.3 InChlKey
DZEAFYQJPRVNIQ-FPXKHEBGSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(C(=O)N1C(CC2C1C2)C#N)C34CC5CC(C3)CC(C5)(C4)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@@H](C[C@H]2[C@@H]1C2)C#N)C34CC5CC(C3)CC(C5)(C4)O
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
