3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-7.6964 -0.2139 -3.7979 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 2.7590 1.7111 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 3.4186 -0.1029 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7747 2.5631 1.5322 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8681 2.3049 -0.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 1.0305 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1073 -0.4675 -0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 1.2429 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8551 -2.3781 0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5721 0.1756 -0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8534 -0.3068 0.9536 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9856 -1.1407 1.5519 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 -2.6320 -0.4354 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -1.2831 -0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 -3.6260 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8642 -1.1041 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1079 -2.2350 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3074 3.4839 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 1.0908 0.2374 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6110 -2.0392 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5095 0.7522 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6653 0.0765 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2207 3.9511 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2281 4.5425 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9125 3.1509 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 -1.3436 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 -2.5546 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 -1.6792 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 2.4646 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3391 1.1286 -2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0241 1.2386 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 -1.1637 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4644 -2.3746 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3589 -1.3891 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6507 -0.2227 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 -1.4938 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 -0.1863 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3245 0.8294 -3.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1462 -0.2311 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4804 0.1537 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8804 0.0903 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4898 -1.2716 2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6701 -0.5271 2.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 -2.4559 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 -2.1284 3.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5694 -1.0616 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4513 -2.3238 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3495 -3.2009 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3785 0.4089 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 0.3130 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1307 3.3753 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2734 3.9138 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9881 4.9868 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 4.1897 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 4.7488 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 5.4822 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 2.5648 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 2.5880 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 4.0705 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 -0.9400 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3198 -3.0956 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 1.6683 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1440 -0.6234 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8865 -2.7802 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5522 -0.7545 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1799 1.1315 -4.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4494 0.6742 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6573 0.7650 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2847 -0.4452 3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7583 -3.1628 3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7842 -1.7768 3.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3300 -2.1281 4.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0616 -0.6941 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 -4.5305 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 -3.5445 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 34 1 0 0 0 0
7 73 1 0 0 0 0
8 31 2 0 0 0 0
9 34 2 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 41 1 0 0 0 0
12 42 2 0 0 0 0
13 36 1 0 0 0 0
13 44 2 0 0 0 0
14 37 2 0 0 0 0
14 44 1 0 0 0 0
15 44 1 0 0 0 0
15 74 1 0 0 0 0
15 75 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
19 49 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 30 1 0 0 0 0
22 35 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 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 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 32 1 0 0 0 0
26 60 1 0 0 0 0
27 33 2 0 0 0 0
27 61 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
28 36 1 0 0 0 0
30 38 2 0 0 0 0
30 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
35 40 2 0 0 0 0
35 65 1 0 0 0 0
36 39 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
41 43 2 0 0 0 0
41 68 1 0 0 0 0
42 43 1 0 0 0 0
42 45 1 0 0 0 0
43 69 1 0 0 0 0
45 70 1 0 0 0 0
45 71 1 0 0 0 0
45 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChl
InChI=1S/C30H30ClF3N6O5/c1-16-11-12-40(39-16)23-14-19(31)9-10-20(23)25(30(32,33)34)44-24-15-21(36-27(35)38-24)18-7-5-17(6-8-18)13-22(26(41)42)37-28(43)45-29(2,3)4/h5-12,14-15,22,25H,13H2,1-4H3,(H,37,43)(H,41,42)(H2,35,36,38)/t22-,25+/m0/s1
4.3 InChlKey
WSJJQZIMUAGKSW-WIOPSUGQSA-N
4.4 Canonical SMILES
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)NC(=O)OC(C)(C)C)N
4.5 lsomeric SMILES
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)[C@H](C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N
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
