3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
1.2514 -1.4286 -2.6245 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6032 -1.3466 1.6983 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8311 -4.5673 1.3286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 -2.7265 0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 0.1064 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2206 -1.9891 -0.1062 N 0 0 3 0 0 0 0 0 0 0 0 0
6.1445 0.3884 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3538 0.6760 1.6286 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1289 2.1515 0.9364 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1476 3.0249 -1.2786 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -1.4111 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 -0.3159 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -1.0741 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 -1.4610 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 -0.1342 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 -0.8564 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5782 2.9312 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 2.8512 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0578 1.5631 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1760 -2.8789 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6753 1.6351 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6031 0.3902 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5522 -3.4795 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 -1.6877 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3492 3.3217 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8422 4.0106 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 -0.7664 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 0.7952 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2773 -1.0875 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 -1.4100 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 -1.6653 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 -1.3652 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 -1.1099 -1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3799 1.5630 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5442 2.2253 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4900 1.3707 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3525 3.7568 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 0.6404 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 -0.5287 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -1.8700 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.1586 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 -2.1173 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 -0.4508 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 0.7172 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 -1.0177 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2458 -0.5207 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 -1.8033 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 -3.0933 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7202 3.7655 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 2.7977 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6689 1.4074 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1517 1.5492 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 -2.3408 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -3.7218 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 1.6336 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0677 1.7458 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1121 0.4187 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9184 -0.5354 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2138 2.5995 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4248 3.3912 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0187 4.2976 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3163 3.7853 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9109 4.0854 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5030 4.9948 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 -0.6291 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2741 -1.6633 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 -1.8623 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7863 -0.8947 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9291 1.6608 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9377 1.2932 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8305 2.8889 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2304 4.4886 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6275 4.3043 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1826 3.0883 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 32 1 0 0 0 0
3 23 2 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
4 48 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 27 1 0 0 0 0
8 28 2 0 0 0 0
8 36 1 0 0 0 0
9 35 1 0 0 0 0
9 36 2 0 0 0 0
10 35 1 0 0 0 0
10 37 1 0 0 0 0
10 71 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 26 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 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 34 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 33 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
34 35 2 0 0 0 0
34 69 1 0 0 0 0
36 70 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
4.2 InChl
InChI=1S/C27H37F2N7O/c1-26(2)4-8-34(9-5-26)15-19-12-21(29)22(13-20(19)28)36-16-25(37)33-27(17-36)6-10-35(11-7-27)24-14-23(30-3)31-18-32-24/h12-14,18H,4-11,15-17H2,1-3H3,(H,33,37)(H,30,31,32)
4.3 InChlKey
GYWOVBUGFWWSJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCN(CC1)CC2=CC(=C(C=C2F)N3CC(=O)NC4(C3)CCN(CC4)C5=NC=NC(=C5)NC)F)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
