3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
-0.7767 -1.2128 2.9094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 3.5194 -0.3630 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.5591 -0.5988 -0.7185 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 1.5220 2.5006 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 -1.1662 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 2.2337 0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 0.0255 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9928 -0.9815 1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 -1.1725 0.5082 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1649 -1.9458 -0.3279 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3347 -2.9323 -2.4268 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -0.1721 1.0844 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7468 0.9812 0.4946 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0295 0.9266 1.2908 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2136 -0.5616 1.5154 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0002 -0.7891 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 4.8291 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 0.1978 2.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 -0.4696 -2.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 2.9106 -2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 4.3218 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1108 5.3655 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 4.2278 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 6.0074 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 -2.3565 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 0.2872 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.6132 -3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5235 -1.5850 -3.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2035 0.9010 -2.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 -1.5990 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4333 -1.3495 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -2.5865 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 -0.1344 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -3.4309 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 1.3651 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -2.1743 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 -3.8910 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 0.5221 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 -4.7354 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8675 2.0216 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5893 -2.3423 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0362 -4.9654 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 1.6001 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 0.7440 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 1.4084 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 -0.7572 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 -1.8297 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 -0.8342 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 1.0107 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 0.4917 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 2.3663 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 3.7450 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 2.2405 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 4.6254 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 3.6312 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 5.2059 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 6.1204 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 4.5686 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 5.8400 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 3.8731 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 4.9772 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 3.3831 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0351 6.7703 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 5.6963 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 6.5048 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -1.5616 -2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 0.2025 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 -0.5759 -4.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7873 -1.3377 -4.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 -1.7109 -2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -2.5568 -3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 1.7353 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 1.0184 -4.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 1.0203 -2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 -1.4808 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 -1.7804 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5331 -0.9759 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -3.3006 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 1.7218 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 -2.5148 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9187 -4.0703 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4121 0.1925 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 -5.5713 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 2.8617 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 -5.9808 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0104 2.1111 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3341 -3.0671 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9173 -3.2505 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
8 31 2 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 31 1 0 0 0 0
10 41 2 0 0 0 0
11 41 1 0 0 0 0
11 87 1 0 0 0 0
11 88 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 32 2 0 0 0 0
25 34 1 0 0 0 0
26 33 2 0 0 0 0
26 35 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 36 2 0 0 0 0
30 75 1 0 0 0 0
32 37 1 0 0 0 0
32 76 1 0 0 0 0
33 38 1 0 0 0 0
33 77 1 0 0 0 0
34 39 2 0 0 0 0
34 78 1 0 0 0 0
35 40 2 0 0 0 0
35 79 1 0 0 0 0
36 41 1 0 0 0 0
36 80 1 0 0 0 0
37 42 2 0 0 0 0
37 81 1 0 0 0 0
38 43 2 0 0 0 0
38 82 1 0 0 0 0
39 42 1 0 0 0 0
39 83 1 0 0 0 0
40 43 1 0 0 0 0
40 84 1 0 0 0 0
42 85 1 0 0 0 0
43 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one
4.2 InChl
InChI=1S/C32H45ClFN3O4Si2/c1-30(2,3)42(7,8)41-27-26(34)28(37-20-19-25(35)36-29(37)38)40-32(27,21-33)22-39-43(31(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-20,26-28H,21-22H2,1-8H3,(H2,35,36,38)/t26-,27+,28-,32-/m1/s1
4.3 InChlKey
KECWVZJKGKVMCV-FFAHVWSXSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1C(C(OC1(CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)CCl)N4C=CC(=NC4=O)N)F
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)O[C@H]1[C@H]([C@@H](O[C@@]1(CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)CCl)N4C=CC(=NC4=O)N)F
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
