3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 0 0 0 0 0 0999 V2000
6.1715 -2.5820 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9718 -0.6768 1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8815 -1.4766 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 0.6503 0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8830 -0.0769 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 1.6834 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 0.1510 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 0.5090 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 0.6949 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 0.0681 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 0.2475 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8701 0.6128 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 0.2654 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 1.1645 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0533 0.5933 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 -1.2948 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6683 1.6879 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 0.7925 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 -2.5440 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3751 0.3436 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6471 2.5979 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0117 1.3914 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7093 -0.1506 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8856 0.1043 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3288 -0.2643 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3360 1.2596 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9806 2.3672 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3617 1.0473 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0593 -0.4948 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2192 0.9915 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7886 -1.3521 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6891 -0.8571 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3364 -3.7351 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7247 -3.7184 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4117 -0.9449 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 0.0314 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 1.5921 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7446 1.7924 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1918 0.3598 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -1.0288 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 0.3904 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 0.7140 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 -0.8401 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 -0.7958 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 0.3862 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 1.1098 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 2.2161 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5312 -1.2827 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7930 -1.2853 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 -2.5522 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -3.4310 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6576 -0.5137 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 3.4615 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 2.1249 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0742 -0.6251 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3792 1.1055 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7501 3.0615 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9851 1.5213 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4128 -1.2328 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2822 0.7294 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1163 1.7408 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9451 1.4666 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8529 -1.5847 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6520 -1.0166 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2460 -2.2941 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2087 -4.6385 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 -3.7345 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8861 -4.5939 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4866 -3.7067 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8734 -2.8141 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1378 -1.0849 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 33 1 0 0 0 0
2 32 1 0 0 0 0
2 71 1 0 0 0 0
3 32 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 12 2 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 29 2 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 27 2 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
4.3 InChlKey
ACCMWZWAEFYUGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)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
