3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-5.9214 -0.2084 -0.9132 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8683 1.5455 0.3083 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0111 -2.5772 0.3198 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 1.0349 0.9495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2953 -3.1497 0.8380 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 -1.1977 1.1476 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3336 -0.2412 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7942 0.2150 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9957 1.1231 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4557 1.5798 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2926 -1.5114 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4984 2.8476 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8288 -1.4884 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4653 3.2448 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2791 -2.5197 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 -0.4362 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1192 -1.4459 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9193 -2.4984 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 -0.4147 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 -1.4245 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 -0.8770 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1374 -0.3547 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 -2.2619 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 1.6236 1.2334 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6852 -0.3553 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0528 1.5796 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 3.0380 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 -2.5246 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4727 1.6818 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4206 1.4376 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 1.6408 -2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2341 1.3967 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6667 1.4983 -2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4118 -0.4935 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8820 -1.0113 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7482 0.3224 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2512 -0.5244 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 1.8645 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0560 1.0379 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3500 1.8031 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 2.3519 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3818 -1.8064 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8069 -2.2823 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5504 2.7903 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0274 3.6311 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8124 2.4326 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4688 3.5575 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1312 4.0997 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 -3.3441 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 0.3690 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 -3.3107 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 0.4121 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 0.6913 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -3.5199 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6543 1.0556 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 1.6335 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 3.0270 2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9154 3.5047 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 3.6805 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3098 -3.1723 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 1.8148 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8717 1.3595 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8453 1.7247 -3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3092 1.2865 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3003 1.4677 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
3 54 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
4 56 1 0 0 0 0
5 23 1 0 0 0 0
5 28 2 0 0 0 0
6 25 2 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 49 1 0 0 0 0
16 19 2 0 0 0 0
16 50 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 53 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
4.3 InChlKey
OONFNUWBHFSNBT-HXUWFJFHSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(N3)N=CN=C4NC(C)C5=CC=CC=C5
4.5 lsomeric SMILES
CCN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(N3)N=CN=C4N[C@H](C)C5=CC=CC=C5
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
