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
4.1511 2.6143 -0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7611 2.7448 1.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 2.3861 -0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 -1.0198 -0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5503 0.3275 0.7809 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -1.6434 -0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 -0.2325 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -0.8556 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 -0.6648 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 -0.5562 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 -0.3718 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 -0.5447 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 -0.7771 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 -1.7520 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7917 -0.2467 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1715 1.6241 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6566 -1.4760 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2660 -1.5270 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 2.7654 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 0.1905 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7674 -2.3328 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0061 -0.6367 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3580 -0.4286 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1499 0.5230 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 -2.2094 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 -0.6751 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9755 -1.9148 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9697 -1.1110 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2296 -2.0015 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1706 0.0465 2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6480 0.6869 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5545 1.9632 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 3.6605 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 3.4449 -3.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 0.8510 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 -0.4687 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 -1.9434 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 -1.7386 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6230 -0.1485 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 0.5200 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 -1.0720 -2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 -0.7400 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 0.7147 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 0.2659 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -0.9392 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6499 -1.6612 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 -2.7877 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 1.6708 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 1.7149 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 2.7733 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 3.7193 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0697 1.1511 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 -3.2980 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5178 -0.1034 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 -2.9043 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0304 -0.3766 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8445 -2.5658 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0160 -0.9887 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7052 -2.5331 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1744 0.0926 2.8457 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.5268 -0.9878 2.4655 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8307 0.6693 3.0060 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.7362 1.0635 -0.5467 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.1983 -0.2574 0.5601 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.1568 1.4161 1.1219 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2558 4.6266 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6849 3.6587 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 2.4768 -3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 3.4312 -3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3294 4.2343 -3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3774 3.6403 1.8075 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 25 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 23 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 28 2 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 29 2 0 0 0 0
25 55 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 29 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
M ISO 6 60 2 61 2 62 2 63 2 64 2 65 2
4. 国际命名与标识
4.1 IUPAC Name
3,3,3-trideuterio-2-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-(trideuteriomethyl)propanoic acid
4.2 InChl
InChI=1S/C28H37N3O3/c1-4-34-19-18-31-25-11-6-5-10-24(25)29-26(31)22-13-16-30(17-14-22)15-12-21-8-7-9-23(20-21)28(2,3)27(32)33/h5-11,20,22H,4,12-19H2,1-3H3,(H,32,33)/i2D3,3D3
4.3 InChlKey
YQBLDZMARIUXJI-XERRXZQWSA-N
4.4 Canonical SMILES
CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC(=CC=C4)C(C)(C)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=CC=CC(=C1)CCN2CCC(CC2)C3=NC4=CC=CC=C4N3CCOCC)(C(=O)O)C([2H])([2H])[2H]
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
