3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
-8.1719 -0.3131 -0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1850 0.1872 -0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 -1.9455 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1499 -4.6482 0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 0.7544 0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6915 2.3904 0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 3.5660 0.9505 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2383 -0.5660 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9116 -0.8360 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6168 -0.1150 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2103 0.5481 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 -4.1071 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7055 -1.7897 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 -3.0150 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -3.5480 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7847 -2.4045 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 -2.9311 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 -0.9350 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 0.4271 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -1.2861 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9359 0.6781 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 1.4082 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 2.0658 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3469 -0.3144 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 1.6467 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 1.9123 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9905 1.0309 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 2.4006 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8173 -0.0555 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 2.7550 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 0.4154 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 3.0954 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 3.5285 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5504 -0.2627 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0094 -1.8869 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1169 -0.7550 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7104 0.9282 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 0.7089 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 1.4840 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 -4.9204 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 -3.4204 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 -2.2198 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -2.7807 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 -4.3380 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 -2.1931 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4181 -1.5646 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 -2.5924 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 -3.1419 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 -1.5692 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -2.4555 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6216 -3.7168 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2875 -5.3489 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 -3.9184 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 -2.3332 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3838 -0.6020 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 2.5213 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 1.7837 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 -1.0112 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9987 3.5460 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -0.1632 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6567 4.1443 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 4.2938 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 52 1 0 0 0 0
4 53 1 0 0 0 0
5 19 1 0 0 0 0
5 23 2 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 28 1 0 0 0 0
7 33 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 22 2 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
21 26 2 0 0 0 0
21 29 1 0 0 0 0
22 27 1 0 0 0 0
22 30 1 0 0 0 0
23 32 1 0 0 0 0
24 27 2 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
29 31 2 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 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
4.2 InChl
InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
4.3 InChlKey
DYNHJHQFHQTFTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6)N)C=C4
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
