3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 0 0 0 0 0 0999 V2000
5.8087 4.3656 -1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0737 -0.3193 -0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6971 -4.7730 -0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 3.1850 -0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3973 1.0730 0.5148 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 0.4601 2.2795 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2722 1.0050 -0.6426 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 2.8636 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 1.4393 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 2.5880 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4111 4.6398 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 0.7233 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 1.0326 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6701 2.9473 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 4.9503 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 0.6633 2.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 0.6476 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 -0.7215 3.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4803 1.2918 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 0.5082 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 0.7634 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 1.1480 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1458 -1.8023 2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 0.6277 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7496 -0.5319 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0526 1.5505 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4214 -2.0576 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 -2.5454 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 -3.0562 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 -3.5440 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 -3.7994 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 -1.8943 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8928 2.9714 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 -5.0343 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -5.5397 -2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 -5.8258 -3.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 3.5331 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 3.0303 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3475 0.6684 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 1.3214 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3837 1.4968 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 2.9571 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5178 5.0957 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 5.0844 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5816 2.5551 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 2.5177 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5390 4.5889 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8058 6.0326 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 0.9761 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 1.3850 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1305 -1.0120 3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 -0.6474 3.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 1.5930 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 0.2152 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 1.3412 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2778 -1.4830 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0582 -2.3666 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6024 -3.2498 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 -4.1180 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2370 -1.9496 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1402 -2.6196 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 -2.2008 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1802 3.4645 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 3.0704 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8409 3.5151 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 -4.1250 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 -5.7915 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 -4.8001 -3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7527 -6.4467 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 -6.5886 -3.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 -4.9214 -4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -6.1909 -4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 25 1 0 0 0 0
3 31 1 0 0 0 0
3 34 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 17 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 15 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 2 0 0 0 0
19 53 1 0 0 0 0
20 21 2 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 55 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 32 1 0 0 0 0
26 33 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-propoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine
4.2 InChl
InChI=1S/C29H36N4O3/c1-4-17-35-25-9-5-23(6-10-25)7-12-28-30-26-20-24(29-21(2)31-36-22(29)3)8-11-27(26)33(28)14-13-32-15-18-34-19-16-32/h5-6,8-11,20H,4,7,12-19H2,1-3H3
4.3 InChlKey
CGWBJJZOKGZCSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC1=CC=C(C=C1)CCC2=NC3=C(N2CCN4CCOCC4)C=CC(=C3)C5=C(ON=C5C)C
4.5 lsomeric SMILES
-
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
