3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-6.7888 -0.0200 -0.5653 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1415 4.7131 0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1065 -0.5255 -0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3232 -2.9602 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 3.2507 0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6678 0.3392 0.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 -1.7624 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1795 -1.4042 0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 2.0630 -0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2201 1.5262 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 3.8287 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 2.9290 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 2.4417 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 -0.9556 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 0.3699 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 5.0589 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4841 4.1800 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 -0.9537 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 -1.3500 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 1.4101 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 -1.6298 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 -1.2771 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6831 -0.2489 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 1.0703 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3056 -1.9763 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0716 -0.5576 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8465 -0.0278 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9523 -1.4070 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2679 -0.9671 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -3.3061 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6198 -1.2878 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0471 -3.6268 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6027 0.9244 -2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6707 -2.2467 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -2.6177 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8618 -2.9969 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 1.2891 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 1.1708 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 2.2895 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0720 3.0930 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6992 4.1856 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 2.5959 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 2.1470 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 3.3216 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 2.6219 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 1.6249 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5404 5.8584 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7518 5.4558 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2549 3.9293 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 4.9499 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2104 -2.2681 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -0.6242 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 2.4361 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 -2.4529 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 -0.7718 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0212 -2.3054 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0429 1.8645 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 0.0689 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 -4.1009 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -4.6652 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6517 1.9529 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3482 0.8151 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6168 0.7659 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0559 -1.7075 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 -3.1535 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5913 -2.5514 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7311 -2.0357 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3860 -3.7929 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9317 -3.2102 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 27 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 14 2 0 0 0 0
7 18 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 2 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 2 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 57 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 33 1 0 0 0 0
28 34 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 35 2 0 0 0 0
32 35 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine
4.2 InChl
InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
4.3 InChlKey
GEPYBHCJBORHCE-SFHVURJKSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)CCC4=CC(=C(C=C4)OC)Cl)CC(C)N5CCOCC5
4.5 lsomeric SMILES
CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)CCC4=CC(=C(C=C4)OC)Cl)C[C@H](C)N5CCOCC5
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
