3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 76 0 1 0 0 0 0 0999 V2000
2.3600 4.5415 1.6010 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 -0.9728 -0.6563 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.9807 -1.6492 1.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5519 3.5077 0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -2.0208 -0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 -2.1691 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 0.3414 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0734 -1.1911 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 0.1210 -0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 2.1680 -1.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 0.7582 -1.3938 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7444 0.3842 -2.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 1.0869 0.8844 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3125 2.4168 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 1.0651 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -0.8480 -3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9037 1.5593 -3.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1088 0.0613 -1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4070 3.1842 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 -1.2484 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 1.2870 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -3.0488 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 0.1987 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 2.5815 1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 0.4049 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 -3.2750 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 -3.4504 1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 -3.8178 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 2.7876 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 1.6993 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 -0.7582 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 -3.5095 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 0.4489 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1077 -4.4330 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0229 1.7885 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 0.5016 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 0.9338 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 0.1123 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 1.8356 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 -1.7459 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 -0.6792 -3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 -1.0767 -4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 1.8474 -3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4954 2.3846 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 1.2118 -4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4766 0.8717 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 -0.8764 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8591 -0.0639 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 3.9364 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 3.7437 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 2.8013 -2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 -0.8127 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 3.4303 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 -4.3291 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -2.6863 3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 -2.9419 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 -2.7209 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 -4.4255 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8568 -3.5564 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -4.8491 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4372 -3.8992 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 -3.3527 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 1.8591 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 -0.6518 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -1.6839 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3519 -3.6402 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 -3.7314 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0613 -0.3547 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6279 0.3567 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6786 -4.2975 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7863 -4.2065 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7972 -5.4789 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8893 1.8906 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 2.6067 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0841 1.9037 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 2 0 0 0 0
2 31 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 14 2 0 0 0 0
5 20 2 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 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
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 29 2 0 0 0 0
24 53 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 35 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S,5S)-5-[[3-bromo-5-(diethoxyphosphorylmethyl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
4.2 InChl
InChI=1S/C25H40BrN2O6P/c1-10-32-35(31,33-11-2)16-18-12-17(13-19(26)14-18)15-20-21(29)27(9)22(24(3,4)5)28(20)23(30)34-25(6,7)8/h12-14,20,22H,10-11,15-16H2,1-9H3/t20-,22-/m0/s1
4.3 InChlKey
ORVKBYPBRNLDMD-UNMCSNQZSA-N
4.4 Canonical SMILES
CCOP(=O)(CC1=CC(=CC(=C1)CC2C(=O)N(C(N2C(=O)OC(C)(C)C)C(C)(C)C)C)Br)OCC
4.5 lsomeric SMILES
CCOP(=O)(CC1=CC(=CC(=C1)C[C@H]2C(=O)N([C@@H](N2C(=O)OC(C)(C)C)C(C)(C)C)C)Br)OCC
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
