3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.1029 -4.2436 -0.7624 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9207 -1.2220 3.4992 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 3.6937 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1504 0.7383 1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2562 2.6312 -0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 0.4102 -0.5633 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4339 -0.4263 -0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 0.1334 1.5774 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 -0.9060 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -2.5406 -1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2927 0.9157 0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6606 1.4553 0.5174 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6673 1.8231 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1554 0.6112 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3467 0.8103 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5541 2.9302 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4411 1.2910 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 3.2722 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 -0.2405 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 -0.4018 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 -0.6881 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 1.8210 -2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -0.3979 -2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2934 1.4778 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2990 0.5544 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 -1.3269 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 -1.3300 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -1.0457 2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 -1.5038 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 -1.8129 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 -3.0857 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 -3.3975 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 0.8924 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 1.3364 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 1.5153 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 1.7500 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 1.3548 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9585 3.0709 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5490 3.3331 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2994 3.9243 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0188 3.4096 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3260 -0.7210 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 -0.5567 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 2.6644 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4658 2.2240 -3.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 1.3931 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5676 -0.0825 -3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -1.1388 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 -0.9014 -2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2190 2.0258 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5529 0.5137 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7447 2.0686 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3377 0.9064 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3165 -0.5251 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0241 0.7204 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0212 1.1065 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2924 -2.0023 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1342 3.0058 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -4.3713 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 56 1 0 0 0 0
5 17 1 0 0 0 0
5 58 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 42 1 0 0 0 0
8 14 2 0 0 0 0
8 20 1 0 0 0 0
9 27 1 0 0 0 0
9 30 2 0 0 0 0
10 27 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 28 1 0 0 0 0
21 26 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
28 29 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
4.2 InChl
InChI=1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1
4.3 InChlKey
QYJLBHRAPDJOSO-NVXWUHKLSA-N
4.4 Canonical SMILES
CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3Cl)NC4CCOCC4O)F)N=C1C(C)(C)O
4.5 lsomeric SMILES
CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3Cl)N[C@@H]4CCOC[C@H]4O)F)N=C1C(C)(C)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
