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
2.6309 0.5134 1.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3203 -1.7801 -1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7083 2.2933 0.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 0.2894 0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9710 -1.5732 -0.3253 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1640 -0.3302 0.5906 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 0.1518 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -0.4008 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 -0.4893 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 1.5014 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7418 -0.8596 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 -1.6463 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 1.6048 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 -0.2869 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 -2.6731 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1712 -1.3193 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 1.5951 2.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5648 2.5132 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 -1.3638 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 1.6872 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 -1.2527 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 -2.4919 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6184 -1.1676 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 3.7109 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4465 -2.2612 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 2.8849 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -2.1502 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 3.8967 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -2.6545 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5823 -0.0965 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0425 1.0940 -0.0931 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5485 1.0611 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 2.0243 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 2.2606 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 0.6572 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7872 -3.5883 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -0.0565 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 0.8373 3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 1.4165 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 2.5703 2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 2.4078 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 -1.1046 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 0.9152 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 -0.8919 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 -3.2924 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3992 4.4975 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9486 -2.6570 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 3.0298 -3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5278 -2.4601 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 4.8289 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6800 -3.3547 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 0.1073 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7656 0.0731 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1068 -1.0092 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5325 1.1122 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0850 1.0939 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8716 1.9376 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8521 0.1614 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9967 3.0416 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 23 2 0 0 0 0
3 31 1 0 0 0 0
3 59 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 8 2 0 0 0 0
5 12 1 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 19 2 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 22 2 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 43 1 0 0 0 0
21 27 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
24 28 2 0 0 0 0
24 46 1 0 0 0 0
25 29 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
4.2 InChl
InChI=1S/C26H27N3O3/c1-3-29-23-16-19(24(31)27-17-18(2)30)14-15-22(23)28-25(29)26(32,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,18,30,32H,3,17H2,1-2H3,(H,27,31)/t18-/m1/s1
4.3 InChlKey
KTPYOTKTDCLZHR-GOSISDBHSA-N
4.4 Canonical SMILES
CCN1C2=C(C=CC(=C2)C(=O)NCC(C)O)N=C1C(C3=CC=CC=C3)(C4=CC=CC=C4)O
4.5 lsomeric SMILES
CCN1C2=C(C=CC(=C2)C(=O)NC[C@@H](C)O)N=C1C(C3=CC=CC=C3)(C4=CC=CC=C4)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
