3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 0 0 0 0 0 0999 V2000
5.1450 -0.5668 2.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4701 0.6712 0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 2.0749 -1.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3714 3.7182 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 -1.4780 0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 0.0637 -0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 1.8250 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4030 3.2153 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4483 2.8645 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 1.2730 -2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 3.7770 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 0.8709 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2609 0.8098 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 2.9102 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 1.9015 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -0.1518 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 0.3840 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 4.8672 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 3.9916 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 -2.1640 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2473 -1.1797 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -0.5357 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 0.4817 -2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 5.4142 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 -2.0653 0.7188 C 1 0 0 0 0 0 0 0 0 0 0 0
3.6518 -1.2603 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 -1.3578 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -0.3404 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 -3.5196 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5773 -1.5517 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7231 -2.1130 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9657 -3.8720 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9199 -2.9072 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5587 -1.7168 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 -3.3519 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5833 -2.5592 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 -4.1943 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7723 -3.7980 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3957 -0.4305 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 1.9620 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 0.6580 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 2.9935 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 4.1985 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 0.0210 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 1.9267 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 5.6948 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3310 4.4611 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 4.5373 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 3.5636 3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9802 4.7128 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -0.6368 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 1.1931 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 4.6211 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5043 5.8594 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 6.1864 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 -3.0107 1.2405 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3336 -1.3951 1.3923 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3056 -2.2407 -0.1982 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1805 -2.0706 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8724 -0.2512 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 -4.2735 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3261 -0.8096 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2600 -4.9172 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9445 -3.2119 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2704 -3.6781 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2458 -2.2638 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0840 -5.1587 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5707 -4.4536 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 0.3022 3.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
1 69 1 0 0 0 0
2 39 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 16 2 0 0 0 0
6 21 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 18 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 44 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 45 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 29 2 0 0 0 0
21 30 2 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 28 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 38 2 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
M ISO 4 25 13 56 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[4-methyl-2-propyl-6-[1-(trideuterio(113C)methyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
4.2 InChl
InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/i3+1D3
4.3 InChlKey
RMMXLENWKUUMAY-LBDFIVMYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C
4.5 lsomeric SMILES
[2H][13C]([2H])([2H])N1C2=CC=CC=C2N=C1C3=CC4=C(C(=C3)C)N=C(N4CC5=CC=C(C=C5)C6=CC=CC=C6C(=O)O)CCC
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
