3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 0 0 0 0 0 0999 V2000
-8.5177 0.7104 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 0.1311 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 0.8740 0.8613 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 1.7648 0.9381 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 -2.1039 -0.5426 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3608 -0.0827 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1069 0.0827 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 0.8985 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6159 -0.0341 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3830 0.7812 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1282 0.9451 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -0.9171 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 -0.5199 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 1.3850 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 0.7567 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5749 -1.1875 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -0.3035 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 2.0610 1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -2.5249 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 -0.4844 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2751 2.8641 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 -2.7744 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 -3.5727 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 -0.1741 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5530 -0.9685 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6415 3.1364 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 3.3345 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 -4.0719 -2.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -4.8701 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1795 -0.3480 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9341 -1.1423 1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 -5.1197 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 -0.8322 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 3.8792 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1382 4.0773 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 4.3496 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 -1.0877 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -0.6815 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9018 1.0499 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6462 1.9391 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 0.7055 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 -1.0604 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1308 0.1429 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7324 1.5321 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6305 -0.1913 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0121 1.9713 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3123 2.1119 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8279 1.3437 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 1.7448 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 2.6957 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 -2.2879 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 -1.9688 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -3.3953 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 0.2006 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9327 -1.2148 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2394 2.7782 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 3.1436 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 -4.2662 -3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 -5.6861 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8125 -0.1065 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 -1.5192 2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6510 -6.1299 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8228 -0.9675 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 4.0911 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5528 4.4454 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 4.9282 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 48 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 14 2 0 0 0 0
4 15 1 0 0 0 0
5 12 2 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 47 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 29 2 0 0 0 0
23 53 1 0 0 0 0
24 30 1 0 0 0 0
24 54 1 0 0 0 0
25 31 2 0 0 0 0
25 55 1 0 0 0 0
26 34 1 0 0 0 0
26 56 1 0 0 0 0
27 35 2 0 0 0 0
27 57 1 0 0 0 0
28 32 2 0 0 0 0
28 58 1 0 0 0 0
29 32 1 0 0 0 0
29 59 1 0 0 0 0
30 33 2 0 0 0 0
30 60 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(7-benzyl-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl)cyclohexan-1-ol
4.2 InChl
InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2
4.3 InChlKey
WSMXAUJFLWRPNT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1N2C=NC3=C(C2=N)C(=C(N3CC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)O
4.5 lsomeric SMILES
-
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
