3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
2.4857 -3.5340 2.2826 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1331 3.1290 2.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6643 2.8812 0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6335 1.5121 -1.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5103 -2.0255 -0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6624 0.3109 -0.9657 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 -2.8854 1.5443 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 -1.1475 -0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2243 3.4145 -2.6855 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4378 0.2267 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 -2.1638 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3021 0.3220 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1530 -0.8608 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -1.0281 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9036 -2.2163 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4171 2.4127 -0.2193 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1075 2.5712 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 3.7115 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5241 2.1784 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8962 2.0391 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 -2.3810 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 3.8624 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 1.3578 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7672 3.4180 2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5995 1.9727 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 -2.1936 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 3.0441 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 -2.5468 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 -0.9380 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 -2.3556 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 -3.2172 2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 -3.0691 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0423 2.5370 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5920 -1.8747 -1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -3.3584 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9609 -3.1055 -2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3427 -0.0897 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8426 -3.1210 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 0.6671 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5299 1.0507 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0045 -0.9538 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 -0.5838 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 -0.9250 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9051 -1.2818 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8379 -2.5534 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6519 -2.9559 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 1.9228 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -1.3920 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 2.3632 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 3.9206 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1323 4.6324 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2126 2.9978 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9119 1.2934 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2461 2.1619 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0781 1.0011 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 1.6529 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 0.9917 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4717 4.0378 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1057 4.1191 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7253 4.5586 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1358 2.5895 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4847 4.2987 2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6409 1.8097 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0300 1.0945 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 -1.7838 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3335 0.5279 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 -3.6187 3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4404 2.6407 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1924 1.5152 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5835 3.2218 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 -1.6720 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 -4.3167 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 -3.8663 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 33 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 47 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
5 48 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
6 66 1 0 0 0 0
7 21 2 0 0 0 0
7 31 1 0 0 0 0
8 29 1 0 0 0 0
8 30 2 0 0 0 0
9 27 3 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 27 1 0 0 0 0
18 24 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 25 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 26 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 28 2 0 0 0 0
26 65 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
29 34 2 0 0 0 0
30 35 1 0 0 0 0
31 32 2 0 0 0 0
31 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 36 1 0 0 0 0
34 71 1 0 0 0 0
35 36 2 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[[6-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]pyridin-4-yl]pyridin-2-yl]amino]methyl]oxane-4-carbonitrile
4.2 InChl
InChI=1S/C27H37ClN6O2/c1-19(16-35-2)32-20-6-8-21(9-7-20)33-26-14-22(23(28)15-30-26)24-4-3-5-25(34-24)31-18-27(17-29)10-12-36-13-11-27/h3-5,14-15,19-21,32H,6-13,16,18H2,1-2H3,(H,30,33)(H,31,34)/t19-,20?,21?/m0/s1
4.3 InChlKey
XWQVQSXLXAXOPJ-MWXLCCTBSA-N
4.4 Canonical SMILES
CC(COC)NC1CCC(CC1)NC2=NC=C(C(=C2)C3=NC(=CC=C3)NCC4(CCOCC4)C#N)Cl
4.5 lsomeric SMILES
C[C@@H](COC)NC1CCC(CC1)NC2=NC=C(C(=C2)C3=NC(=CC=C3)NCC4(CCOCC4)C#N)Cl
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
