3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
3.7415 -0.2162 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 -3.2213 -1.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 -2.9251 -0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -1.3312 1.3302 N 0 0 1 0 0 0 0 0 0 0 0 0
6.1272 0.2465 -1.2459 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 -0.3787 0.7013 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9504 -2.0725 -0.5382 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0953 1.2882 -1.3512 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9432 1.7432 0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 3.6121 0.9408 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6107 3.8638 0.1806 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2116 -1.2736 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 -2.7035 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 -2.2108 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -2.2743 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 -1.9489 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4352 -0.4450 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 -0.9345 2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 -1.1119 -0.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6247 -2.4069 -0.5597 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7514 -2.4092 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0557 -1.9142 -0.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0636 -0.7923 -1.5113 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8726 -1.4809 3.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 0.5850 2.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 -1.6483 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0134 1.3508 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 0.2525 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4100 0.0446 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8465 -1.0302 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2440 1.9831 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1209 1.2389 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0625 -0.9249 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3290 1.3264 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1362 2.5800 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3965 3.1563 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7932 0.2649 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 2.8880 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5262 3.7057 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3307 3.2272 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5519 2.2972 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -0.2794 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4426 -3.7888 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 -3.0280 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 -1.7146 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 -1.8448 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 -3.1015 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6713 -2.1317 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 -0.8645 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 0.5167 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 -0.1923 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 -1.3546 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -1.2409 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 -3.0069 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 -2.2947 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9216 -3.4784 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 -1.5161 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 -1.1530 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8606 -1.2559 4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -2.5705 3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7954 -1.0558 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 0.8483 3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 1.0166 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 1.1036 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5097 -3.4853 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8572 -3.6444 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 0.1552 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7496 -0.5204 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7170 2.0305 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4313 -1.7442 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7321 0.3336 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 3.2812 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5482 4.0322 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4125 3.3747 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1734 4.5912 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8790 2.5692 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3624 3.4513 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8958 4.1641 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4756 1.8422 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1312 1.6151 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1348 3.2205 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3888 3.5260 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6967 4.7139 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 65 1 0 0 0 0
3 22 1 0 0 0 0
3 66 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
6 67 1 0 0 0 0
7 26 2 0 0 0 0
7 30 1 0 0 0 0
8 28 2 0 0 0 0
8 31 1 0 0 0 0
9 27 2 0 0 0 0
9 38 1 0 0 0 0
10 36 1 0 0 0 0
10 38 2 0 0 0 0
11 36 1 0 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 21 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 31 1 0 0 0 0
28 68 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
31 36 2 0 0 0 0
32 34 2 0 0 0 0
32 69 1 0 0 0 0
33 37 2 0 0 0 0
33 70 1 0 0 0 0
34 35 1 0 0 0 0
34 37 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
35 41 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
4.2 InChl
InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17?,19?,22-,25-,26-,29-/m1/s1
4.3 InChlKey
LXFOLMYKSYSZQS-XKHGBIBOSA-N
4.4 Canonical SMILES
CC(C)N(CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)C(C)(C)C
4.5 lsomeric SMILES
CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)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
