3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 84 0 1 0 0 0 0 0999 V2000
-2.0478 0.1296 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4011 1.4200 -0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5785 -0.4527 -0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 -0.6638 0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3726 -3.0131 -0.8156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 -0.5079 0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0045 -0.3328 -0.5366 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 1.0948 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0580 0.3601 -1.1721 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 -2.3008 1.2423 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 -2.5404 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3784 -3.4466 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 -2.6954 1.4540 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7931 -1.1150 -0.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9117 -1.3782 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -4.9243 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4256 -2.9699 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9968 -0.3660 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 0.7090 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1440 1.1409 0.9271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0092 2.5132 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2795 0.3098 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5371 1.4174 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 2.4492 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3327 2.8745 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 3.5986 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 2.5376 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -0.7165 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 3.2113 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7753 3.8045 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9601 4.4701 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 0.1853 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 -2.1465 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2307 -0.4512 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8776 -0.0455 -2.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2218 -0.2316 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8220 -1.9277 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -2.9837 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 -3.2261 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 -1.0146 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 -0.9448 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 -1.4943 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1407 -5.2528 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 -5.2462 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 -5.4446 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -3.3506 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 -3.3787 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 -1.8960 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 0.4458 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 -0.8135 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 0.7359 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 1.6894 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5000 1.8968 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6247 0.9890 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 2.0526 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 3.8337 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 2.9590 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6025 2.1141 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4371 3.5937 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 4.5932 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 3.5466 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 1.7716 3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 3.5092 3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 2.3510 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 2.8822 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 3.2944 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8410 4.0607 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 3.9660 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 4.6070 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 5.4079 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8439 1.1095 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 -3.2204 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3681 -1.5164 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7747 -0.6396 -2.9352 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1694 1.0112 -2.7201 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1822 -0.1837 -3.5648 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1588 -0.7691 -0.4389 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4665 0.8315 -0.1407 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8433 -0.5806 0.7139 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6693 -2.5510 -1.7668 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0141 -2.0866 -2.1809 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4841 -2.3238 -0.4950 H 1 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 28 2 0 0 0 0
4 32 2 0 0 0 0
5 33 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 50 1 0 0 0 0
8 20 1 0 0 0 0
8 32 1 0 0 0 0
8 52 1 0 0 0 0
9 32 1 0 0 0 0
9 34 1 0 0 0 0
9 71 1 0 0 0 0
10 33 1 0 0 0 0
10 72 1 0 0 0 0
10 73 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 38 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 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 33 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
M ISO 8 74 2 75 2 76 2 77 2 78 2 79 2 80 2 81 2
M ISO 1 82 2
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
4.2 InChl
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1/i4D3,5D3,6D3
4.3 InChlKey
LHHCSNFAOIFYRV-BHJZPCNUSA-N
4.4 Canonical SMILES
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC3CCC3)C(=O)C(=O)N)C2(C)C)C(C)(C)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
