3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
6.6428 -1.0904 -0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4230 1.0290 -0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4436 0.8965 1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4319 -1.5997 -1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 1.6532 0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 0.5380 -0.6446 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1403 0.7957 -0.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 -0.0876 -0.7031 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9201 -1.4493 0.5744 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8270 -2.8853 2.9877 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6594 1.8576 -0.9601 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3069 2.1019 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9843 -1.5462 -0.0308 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0573 -3.0075 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 2.0795 -2.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 1.3362 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 3.0925 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 1.5611 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3767 -1.4197 1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 0.2371 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 3.3176 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 2.5519 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6737 -3.1748 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6467 -0.3440 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 0.8683 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3688 -0.8495 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 0.1503 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 0.4029 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 -1.3438 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6308 -1.5965 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5100 -2.2396 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7774 -1.1272 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6839 -1.0374 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0444 2.0969 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7093 -1.7677 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 2.5772 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6832 -0.9629 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 -3.6367 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0710 -3.3959 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 -0.2262 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 1.9904 -2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2661 3.0768 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 1.3428 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 0.5596 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 3.6972 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2946 -0.3733 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4217 -1.7206 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 4.0893 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 2.7875 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6355 -2.8782 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7790 -4.2224 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3207 -2.5715 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 0.0936 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 -0.6730 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 1.1902 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -1.9341 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0877 -2.3870 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5255 -0.7125 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6505 2.5216 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6933 1.9008 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2719 2.8220 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4206 -2.1432 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 27 1 0 0 0 0
3 34 1 0 0 0 0
4 32 1 0 0 0 0
4 35 1 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 25 1 0 0 0 0
7 53 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 33 1 0 0 0 0
9 35 2 0 0 0 0
10 31 3 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 21 2 0 0 0 0
17 45 1 0 0 0 0
18 22 2 0 0 0 0
19 31 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
26 32 1 0 0 0 0
27 28 1 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
32 33 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-1-cyanobutan-2-yl] N-[(1S)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate
4.2 InChl
InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1
4.3 InChlKey
GYCPCOJTCINIFZ-OXJNMPFZSA-N
4.4 Canonical SMILES
CCC(CC#N)OC(=O)NC(C)C1=CC(=CC=C1)NC(=O)NC2=CC(=C(C=C2)C3=CN=CO3)OC
4.5 lsomeric SMILES
CC[C@H](CC#N)OC(=O)N[C@@H](C)C1=CC(=CC=C1)NC(=O)NC2=CC(=C(C=C2)C3=CN=CO3)OC
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
