3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
4.6009 0.7750 -0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5488 0.9771 -0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0867 -0.6601 -0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 1.2293 0.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 2.3718 0.4861 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 -1.0288 -0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 -1.0260 0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9802 -4.1855 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 0.2838 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3386 -0.3521 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 1.2658 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6935 -1.0111 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1390 0.6063 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6901 -0.0331 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 -0.5568 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 0.9232 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2833 -0.8099 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 0.6713 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1859 1.0145 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 0.9692 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 0.3180 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1587 1.0332 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 0.3029 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5018 -0.8980 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 2.4536 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 -1.6085 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 -3.0250 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 -0.5026 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4446 0.4111 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 -1.1027 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3921 1.6594 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9185 2.1309 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0928 -1.3975 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5646 -1.8712 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0372 -0.1593 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8493 1.3514 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6270 -0.5547 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9286 0.7515 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 -1.3419 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 -0.6568 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 1.9420 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0576 0.2341 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6299 -0.1225 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3902 -1.8296 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4401 0.7477 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 1.4546 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 0.2848 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 2.0056 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5638 1.9791 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 1.7231 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 -0.0026 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9086 -0.1822 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0912 -0.8298 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6512 -1.9092 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 3.3672 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
2 49 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 25 2 0 0 0 0
6 21 1 0 0 0 0
6 26 2 0 0 0 0
7 23 2 0 0 0 0
7 26 1 0 0 0 0
8 27 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile
4.2 InChl
InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
4.3 InChlKey
OGODDSLNRULSMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CCN2C=NC3=C(N=C(N=C32)C#N)NC4CCCCC4
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
