3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-3.9067 2.7814 -1.8874 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 1.9578 0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 -0.4854 -1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 1.0498 2.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 0.8795 1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6548 2.5650 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 -0.0919 1.2180 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 -0.8025 0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9035 -0.2256 -1.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1218 -0.5702 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 -1.2118 0.9232 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3443 -2.4480 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 -3.6651 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 0.1146 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -0.7723 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 0.9175 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 -4.8459 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 -4.0969 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 1.3805 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 1.8653 2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 -0.5116 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3360 -0.1723 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 -0.1327 -1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7865 1.0943 -0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2126 0.0467 -2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 1.3223 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2526 1.4044 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 1.6120 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0319 0.3728 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 0.9523 -2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8607 -0.2868 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7739 0.0028 -1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0046 -1.4315 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 -2.7362 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 -2.2049 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 -3.3897 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 -0.7179 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 0.2082 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9233 -4.5601 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 -5.6872 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0065 -5.1926 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -3.3442 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -5.0159 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 -4.2933 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 2.7580 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9258 -1.0578 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6338 -1.0835 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7716 -0.2106 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0627 0.0016 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1663 1.9604 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 0.3393 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4077 1.5885 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8977 0.5791 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1073 0.1423 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2222 0.1393 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8026 1.1667 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5737 -1.0259 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4191 -0.5110 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5895 2.7243 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 24 1 0 0 0 0
5 55 1 0 0 0 0
6 27 1 0 0 0 0
6 59 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
10 21 2 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide
4.2 InChl
InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1
4.3 InChlKey
HMUMWSORCUWQJO-QAPCUYQASA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)NC1=NN(C=C1)CC(CO)O)N2CC(=CC2=O)OC3=CC=CC=C3Cl
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)NC1=NN(C=C1)C[C@H](CO)O)N2CC(=CC2=O)OC3=CC=CC=C3Cl
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
