3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
4.7985 2.4769 -1.7751 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6365 3.0533 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -0.5622 3.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3079 -1.9323 0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 4.7302 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -1.3440 0.8630 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 -3.7599 0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5510 -1.1241 -0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 0.0841 -0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7439 -2.2445 -2.0389 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 -2.6922 1.1716 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9617 -3.2790 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0254 -3.5722 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 -2.7468 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 -1.7521 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4428 -3.3924 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7218 -1.6040 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3716 -1.2420 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9984 0.1419 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 -2.8950 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0245 -1.1068 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8981 1.2605 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 -0.3826 1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 -2.0080 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4155 2.6749 -0.5627 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0115 -2.9185 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 0.9609 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9174 -1.3674 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2274 1.0055 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7783 -3.3363 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7641 -0.3337 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5610 2.8026 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 1.0875 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5222 2.0964 2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 3.4847 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 2.3493 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 3.3582 1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8587 -2.3511 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4694 -2.2309 -2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 5.6670 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 6.0918 -1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 6.8524 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2002 -2.6430 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -4.3708 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 -3.1118 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 -4.5679 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 -3.1399 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 -1.1206 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -4.2806 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 -1.0924 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 -4.5437 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5066 -3.4150 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 -0.2166 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 -3.0695 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2585 3.3727 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2494 -2.3894 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9578 1.8046 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8030 -3.5214 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4151 -4.2804 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8383 -0.4676 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0838 2.4390 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 3.8546 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 2.2743 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 0.2198 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 2.0187 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6585 4.2280 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 3.9696 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8280 -3.2866 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8456 -1.5140 -3.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8173 -2.2983 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 -1.3892 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 -3.1544 -3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -2.0890 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9394 5.2183 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 6.5314 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 6.8206 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8022 5.2240 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 6.5322 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 7.5960 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 7.3360 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 25 1 0 0 0 0
2 67 1 0 0 0 0
3 23 2 0 0 0 0
4 26 2 0 0 0 0
5 35 1 0 0 0 0
5 40 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 48 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
7 51 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
8 28 1 0 0 0 0
9 18 1 0 0 0 0
9 19 2 0 0 0 0
10 30 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
17 21 2 0 0 0 0
17 50 1 0 0 0 0
18 24 2 0 0 0 0
19 22 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 29 2 0 0 0 0
23 27 1 0 0 0 0
24 54 1 0 0 0 0
25 32 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
27 33 2 0 0 0 0
27 34 1 0 0 0 0
28 31 2 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 36 1 0 0 0 0
33 64 1 0 0 0 0
34 37 2 0 0 0 0
34 65 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 66 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-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/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)/t21-,25-/m0/s1
4.3 InChlKey
WHMXDBPHBVLYRC-OFVILXPXSA-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)CNC(=O)CN(C)C)Cl
4.5 lsomeric SMILES
C[C@@H](C1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)C[C@@H](CNC(=O)CN(C)C)NC(=O)C4=CC(=C(C=C4)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
