3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
2.6072 -4.2425 2.1578 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 3.6926 -1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9443 -0.0185 1.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 0.7912 -1.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8934 -2.0636 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 -5.3432 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5938 2.0108 0.6288 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9406 0.8643 0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3357 2.1562 -0.5092 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8220 0.6251 0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 2.2936 0.9991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5701 2.6088 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 2.9497 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 2.6685 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1130 2.6140 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 0.7757 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 1.6723 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 0.5606 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 1.5486 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 3.5292 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 2.1501 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6760 0.2289 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 1.2895 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 3.2700 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 1.8830 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 1.7711 -2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9574 -0.5108 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0588 0.8035 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1978 2.8445 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1056 -0.1433 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4663 -1.2397 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7584 0.6969 -2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7846 -0.4331 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9221 -1.6307 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5616 2.6415 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2949 0.3471 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5434 1.7692 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 -1.9766 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -1.8818 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5324 -1.9932 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 -3.3554 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 -3.2605 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 -3.9974 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4913 -5.7822 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 -6.6173 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -6.5668 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 2.7162 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7138 2.2440 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7213 3.6946 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 4.0350 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 2.5979 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 0.3475 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 0.8714 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 4.4019 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 0.4126 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7208 3.9538 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8843 2.6395 -2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9779 -1.3792 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1550 3.9250 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4128 0.7309 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4589 -1.2542 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8367 -2.1704 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6789 3.7130 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1244 -0.3136 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5178 2.0940 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 -1.5087 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.3247 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5305 -1.6381 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4983 -3.0834 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2494 -1.6041 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 -3.7418 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7955 -3.0249 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -4.9312 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 -6.9754 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 -7.4833 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7595 -6.0383 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 -6.9304 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0423 -7.4237 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 -5.9397 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 41 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 22 2 0 0 0 0
5 34 1 0 0 0 0
5 72 1 0 0 0 0
6 43 1 0 0 0 0
6 44 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 52 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 35 1 0 0 0 0
10 25 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 18 1 0 0 0 0
17 26 2 0 0 0 0
18 27 2 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
20 24 2 0 0 0 0
20 54 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 31 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 2 0 0 0 0
26 32 1 0 0 0 0
26 57 1 0 0 0 0
27 33 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
29 59 1 0 0 0 0
30 34 1 0 0 0 0
30 36 2 0 0 0 0
31 38 2 0 0 0 0
31 39 1 0 0 0 0
32 33 2 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 40 1 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
38 41 1 0 0 0 0
38 66 1 0 0 0 0
39 42 2 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 71 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 73 1 0 0 0 0
45 74 1 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
46 77 1 0 0 0 0
46 78 1 0 0 0 0
46 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
4.2 InChl
InChI=1S/C36H33ClN4O5/c1-21(2)46-32-15-14-25(18-30(32)37)34(43)38-26(19-41-35(44)28-7-4-5-8-29(28)36(41)45)17-23-10-12-24(13-11-23)31-20-40-16-6-9-27(22(3)42)33(40)39-31/h4-16,18,20-22,26,42H,17,19H2,1-3H3,(H,38,43)/t22-,26-/m0/s1
4.3 InChlKey
IXPYIBOLLOBEAF-NVQXNPDNSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)C3=CN4C=CC=C(C4=N3)C(C)O)CN5C(=O)C6=CC=CC=C6C5=O)Cl
4.5 lsomeric SMILES
C[C@@H](C1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)C[C@@H](CN4C(=O)C5=CC=CC=C5C4=O)NC(=O)C6=CC(=C(C=C6)OC(C)C)Cl)O
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
