3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-3.2727 3.0064 -1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 0.7927 -1.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 2.7774 -0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9497 -0.8797 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6216 0.2841 0.3096 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4011 -0.1022 1.6588 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 1.1618 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 -0.4326 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 1.7896 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5338 2.4037 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7370 1.7174 -1.2226 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8699 -1.6292 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 0.5350 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 1.2169 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 3.0747 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8879 -2.9236 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 1.0734 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 2.4643 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -1.4269 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 0.6211 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 -2.5191 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0431 -4.0156 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 -3.1650 -2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 -3.8135 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 1.5989 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4348 -0.0393 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5948 -0.7329 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6480 1.1972 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3078 -2.3033 2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6509 0.9798 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -0.5848 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6751 -2.1267 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -0.5866 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5767 -0.3250 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 1.1560 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 -0.4282 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 4.0434 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6497 2.9897 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0169 -0.4429 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 -5.0306 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4993 -2.6064 -3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 -2.8725 -3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8778 -4.2231 -3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 -4.6739 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 3.3648 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 2.4691 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3787 -0.4779 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 -1.5904 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9232 2.2427 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 -1.5278 3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 -3.2126 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 -1.9965 3.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7695 1.3516 2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 -1.4538 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3346 -2.1690 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2561 -2.1569 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9697 -2.9609 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 45 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 9 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 27 1 0 0 0 0
4 32 1 0 0 0 0
5 28 2 0 0 0 0
6 30 2 0 0 0 0
6 31 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 31 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-[(2,5-dimethylphenyl)methyl]-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]-pyridin-4-ylmethanol
4.2 InChl
InChI=1S/C26H25N5O/c1-17-4-5-18(2)21(12-17)16-31-24-13-20(22-14-28-30(3)15-22)6-7-23(24)29-26(31)25(32)19-8-10-27-11-9-19/h4-15,25,32H,16H2,1-3H3
4.3 InChlKey
RZGFWGNCSYUEPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)CN2C3=C(C=CC(=C3)C4=CN(N=C4)C)N=C2C(C5=CC=NC=C5)O
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
