3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-3.4777 -2.0447 2.7213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3074 1.3354 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6823 3.3495 -0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 -6.0740 -1.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0080 2.4875 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1870 4.8996 -2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 -0.0789 0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 1.6254 -0.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 -0.1787 0.4638 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 -2.2543 0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 -6.5029 -0.4373 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2302 4.9710 0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 0.9556 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 0.8462 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 0.2020 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8243 2.3977 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6133 0.1843 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 2.3980 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 0.2377 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 -0.8188 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3996 2.1980 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 -2.1561 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 -2.8307 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 -2.8263 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 -0.9454 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -4.2272 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -0.2961 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6318 1.8474 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 -4.7171 -1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 -5.3824 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4334 0.7800 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 -0.7159 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 -4.1016 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5305 -5.4712 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 1.4365 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0998 -0.0595 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4751 1.0166 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8184 3.4954 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5061 4.8380 -0.7512 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0126 5.0555 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 5.1250 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 0.4073 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 1.7476 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 0.8235 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 -0.6641 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 2.9358 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 2.9360 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3485 -0.8603 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8904 0.6362 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3453 3.4273 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 1.9347 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 -0.2861 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6645 -0.2671 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 -2.6744 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -2.4662 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 -3.9051 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6135 2.7039 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0696 2.1261 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2409 1.0571 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 1.1184 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 -3.6126 -3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -4.8458 -3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7807 -3.3494 -3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4216 -5.0344 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -4.9290 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5571 -6.5080 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7637 -0.3782 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4369 1.4809 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8732 3.2342 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6084 3.5914 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 5.6475 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 6.0458 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6495 4.3382 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8725 4.1572 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3792 4.0676 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 6.0966 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 4.3302 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 5.0737 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 21 2 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 35 1 0 0 0 0
5 38 1 0 0 0 0
6 39 1 0 0 0 0
6 74 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
9 20 2 0 0 0 0
9 25 1 0 0 0 0
10 23 1 0 0 0 0
10 25 2 0 0 0 0
11 30 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 75 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 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 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 2 0 0 0 0
31 60 1 0 0 0 0
32 36 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
38 39 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 40 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
4.2 InChl
InChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)36-15-29(16-36)8-10-35(11-9-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m1/s1
4.3 InChlKey
OWCOTUVKROVONT-HXUWFJFHSA-N
4.4 Canonical SMILES
CC1=C(N=C(N=C1N2CC3(C2)CCN(CC3)C(=O)OC)C4=C(C=CC(=C4)OCC(CNC)O)Cl)C5=C(ON=C5C)C
4.5 lsomeric SMILES
CC1=C(N=C(N=C1N2CC3(C2)CCN(CC3)C(=O)OC)C4=C(C=CC(=C4)OC[C@@H](CNC)O)Cl)C5=C(ON=C5C)C
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
