3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
-0.5661 -5.4711 -0.8581 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 -2.4748 0.5002 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9278 -0.0703 0.3960 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 1.7626 0.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 3.7511 -0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 2.0523 -1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 1.2314 0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 -0.4172 -1.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 -1.4398 -0.5895 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 -2.8662 -1.7782 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 -3.8268 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 1.4738 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2452 2.8136 -0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1337 0.9025 -1.4557 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5091 2.7069 -1.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4133 1.8653 -2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 3.1687 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 3.3850 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 3.8164 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 2.9638 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -1.5663 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0649 2.2044 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4740 -1.1959 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5243 -2.7722 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9183 -1.0864 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6838 0.5525 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5477 -0.4164 3.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 -1.7375 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4503 -2.3909 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 -3.8801 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 -2.5933 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 -0.8188 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9348 -0.5053 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9217 0.8793 2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3558 0.8007 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 3.0704 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 0.8544 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6565 3.6834 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 1.3469 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 2.5207 -2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 -0.4433 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5442 2.9284 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 4.4509 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6156 2.9258 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 4.8999 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 3.3898 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 3.6473 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9110 3.7303 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 3.4470 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 2.8974 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 1.7288 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5993 -1.9387 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 -0.4781 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 -1.4634 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7449 1.1481 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9989 1.1838 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3897 -0.2788 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -1.0577 4.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 0.4487 3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 -0.0522 3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 -2.3806 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -2.3389 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -0.9284 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 -3.0467 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4880 -2.0723 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 -3.0089 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 -2.0608 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 -3.7733 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -0.0765 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 -0.7711 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7475 -0.5500 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1555 -1.2443 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1317 0.9609 3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7580 1.6532 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8799 1.0814 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
2 32 1 0 0 0 0
3 7 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 41 1 0 0 0 0
9 21 1 0 0 0 0
9 31 2 0 0 0 0
10 24 1 0 0 0 0
10 67 1 0 0 0 0
10 68 1 0 0 0 0
11 30 2 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
32 33 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
33 72 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
4. 国际命名与标识
4.1 IUPAC Name
4-N-[(3aR,4S,6R,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
4.2 InChl
InChI=1S/C23H41ClN4O4SSi/c1-9-12-33-21-27-19(24)16(25)20(28-21)26-14-13-15(18-17(14)31-23(5,6)32-18)29-10-11-30-34(7,8)22(2,3)4/h14-15,17-18H,9-13,25H2,1-8H3,(H,26,27,28)/t14-,15+,17+,18-/m1/s1
4.3 InChlKey
ANZTVNGXTAGOQI-MXSMSXNCSA-N
4.4 Canonical SMILES
CCCSC1=NC(=C(C(=N1)Cl)N)NC2CC(C3C2OC(O3)(C)C)OCCO[Si](C)(C)C(C)(C)C
4.5 lsomeric SMILES
CCCSC1=NC(=C(C(=N1)Cl)N)N[C@@H]2C[C@@H]([C@@H]3[C@H]2OC(O3)(C)C)OCCO[Si](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
