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
-3.7759 -1.4043 -1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2363 -0.8123 0.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5494 -2.0382 2.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 1.8620 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7551 2.2247 -0.4361 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.4513 -3.0349 0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9925 -1.3981 -0.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 3.5696 0.9537 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -2.1378 -1.0437 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -4.2713 -0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 2.7367 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 -0.1312 -0.7910 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9076 -0.3045 0.6165 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9860 -1.3587 1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7493 -2.2678 -0.0050 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2604 0.9275 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 2.8491 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 3.1043 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -2.5915 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 -4.2934 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1239 2.8089 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 3.8765 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6733 3.4960 -2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 -3.5880 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -4.6619 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 3.7051 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0208 -3.3222 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -1.2612 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9894 -0.3239 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 2.6386 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7370 0.4781 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9064 0.0330 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8892 -0.1509 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6752 -1.8448 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 1.9768 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8501 0.2400 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 1.4658 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 0.9893 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 2.2150 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 0.0602 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9569 0.5992 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 -0.8986 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5297 -3.0300 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 0.9402 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 0.6004 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2133 2.1157 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 3.0301 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 4.1567 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7816 -0.1138 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7662 -1.3707 2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1754 -4.8217 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 2.9274 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 1.7666 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 4.7273 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1226 3.4157 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1844 4.2809 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 4.4082 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 2.8143 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 3.8055 -3.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 -5.6041 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 3.4646 2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 4.7571 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 4.1751 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 -0.3207 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -5.1600 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 -4.0517 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2464 1.0742 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3884 -0.1244 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8043 -0.5967 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3900 -0.5023 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1487 0.9035 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8231 -0.7170 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0473 -2.0282 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1439 -2.2404 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5935 -2.4326 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 3.4368 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 -0.5236 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1057 1.6922 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 0.7461 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 2.9817 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 49 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 30 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 19 2 0 0 0 0
7 28 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
8 63 1 0 0 0 0
9 27 1 0 0 0 0
9 28 2 0 0 0 0
10 27 1 0 0 0 0
10 65 1 0 0 0 0
10 66 1 0 0 0 0
11 30 1 0 0 0 0
11 35 1 0 0 0 0
11 76 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 14 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 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 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
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 38 1 0 0 0 0
36 77 1 0 0 0 0
37 39 2 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
39 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-aminopyrrolo[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/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
4.3 InChlKey
WXRGFPHDRFQODR-ICLZECGLSA-N
4.4 Canonical SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)CC2C(C(C(O2)N3C=CC4=C(N=CN=C43)N)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=CC4=C(N=CN=C43)N)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
