3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 0 0 0 0 0 0999 V2000
-7.1769 -3.6639 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 -1.4081 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5607 -0.3881 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6785 1.5281 0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 0.7471 -0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 2.5889 -0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 2.9651 -0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 -2.2764 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9274 -1.9730 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 -2.1623 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1596 -2.8574 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3878 -3.0446 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1060 -2.7436 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9580 -0.0420 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6807 -1.8798 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 -0.8001 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 0.3696 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 -0.9445 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9402 -0.8222 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5492 0.9273 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6912 0.2119 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2990 1.9615 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8463 -1.3742 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 1.7416 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -1.2232 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -0.4897 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 -1.5389 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7062 2.0466 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6256 -0.6289 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 -1.6783 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3918 2.5139 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 2.5588 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0647 3.7724 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5312 3.3877 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4158 4.6186 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 -3.3019 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 -2.1270 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 -0.9237 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6340 -2.4493 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4844 -1.1262 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 -3.9031 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6904 -2.5878 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0776 -2.9046 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0967 -4.1027 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5339 -1.7344 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 -2.9415 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7717 -3.5751 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4765 -0.9893 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9375 -1.7726 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5231 1.2910 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0004 0.8758 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2425 0.2652 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7259 -0.1302 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3045 2.9139 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7605 2.1269 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0855 -2.3914 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1608 -1.3446 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 2.1904 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 -0.0268 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -1.8958 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 -0.2705 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 -2.1420 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4188 3.4832 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4333 2.2080 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9302 2.6549 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5405 3.9450 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4416 1.9194 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 1.9753 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 4.3546 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7413 4.4315 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6295 2.7829 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8777 2.7732 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3618 5.2327 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4590 4.3221 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1140 5.2350 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 47 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
5 14 2 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 28 2 0 0 0 0
7 28 1 0 0 0 0
7 32 1 0 0 0 0
7 66 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 24 2 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 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
23 25 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
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 29 1 0 0 0 0
26 59 1 0 0 0 0
27 30 2 0 0 0 0
27 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 35 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
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
4.2 InChl
InChI=1S/C28H40N6O/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31)
4.3 InChlKey
MJSHVHLADKXCML-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNC1=NC=C2C(=CN(C2=N1)C3CCC(CC3)O)C4=CC=C(C=C4)CN5CCN(CC5)C
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
