3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-0.2926 -6.1597 0.8909 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 -1.1955 -1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2334 -0.6407 0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5531 -1.9261 2.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 1.9502 2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7375 2.4108 -0.3962 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.4584 -2.8676 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 -1.2073 -0.9828 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2126 3.6964 1.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3217 -1.9517 -1.1234 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 -4.0951 -0.3918 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 2.8758 0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 0.0690 -0.8196 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9024 -0.1425 0.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9860 -1.2174 1.1316 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7528 -2.0923 -0.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2486 1.1246 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 3.0691 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 3.2742 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 -2.4161 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 -4.1414 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1047 2.9355 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 3.7422 -2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4787 4.0821 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 -3.4232 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0089 -4.5118 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 3.8129 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 -3.1513 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -1.0662 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9949 -0.1930 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 2.7541 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7462 0.6112 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6737 -1.7074 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8948 -0.0610 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9142 0.1948 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 2.1138 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8576 0.3467 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4665 1.6272 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 1.0980 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 2.3784 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 0.2852 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 0.7432 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -0.7714 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 -2.8472 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 1.1647 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 0.7754 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 2.3535 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 3.2170 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9217 4.3267 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7752 0.0717 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7672 -1.2775 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 -4.6743 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 3.0370 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 1.8899 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2695 4.0791 -3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9018 3.0693 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 4.6418 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1567 4.5115 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0997 3.6017 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 4.9172 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 3.5412 2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 4.8668 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 4.3248 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 -0.1135 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 -4.9991 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 -3.8565 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0455 -1.8622 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1401 -2.1258 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5893 -2.2960 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3934 -0.4363 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1591 0.9874 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -0.6284 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2590 1.2328 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3961 0.0676 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8093 -0.4383 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 3.5973 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0512 -0.4391 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1215 1.8747 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 0.8335 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 3.1672 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 15 1 0 0 0 0
4 51 1 0 0 0 0
5 31 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 20 2 0 0 0 0
8 29 1 0 0 0 0
9 27 1 0 0 0 0
9 31 1 0 0 0 0
9 63 1 0 0 0 0
10 28 1 0 0 0 0
10 29 2 0 0 0 0
11 28 1 0 0 0 0
11 65 1 0 0 0 0
11 66 1 0 0 0 0
12 31 1 0 0 0 0
12 36 1 0 0 0 0
12 76 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
32 37 2 0 0 0 0
32 38 1 0 0 0 0
33 67 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
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
38 40 2 0 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
4.2 InChl
InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
4.3 InChlKey
IQCKJUKAQJINMK-HUBRGWSESA-N
4.4 Canonical SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)CC2C(C(C(O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
4.5 lsomeric SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
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
