3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 95 0 0 0 0 0 0 0999 V2000
1.7702 -0.0790 0.5718 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 -0.0471 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8313 0.5717 2.3634 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5946 -2.2397 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 0.7242 -2.3191 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 -2.2551 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 1.6861 0.5577 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9789 -0.5776 -1.3642 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1631 1.7351 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 -0.6777 1.3294 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 -0.0597 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -0.0485 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 0.4003 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2421 -1.4275 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 0.5012 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2704 -1.4126 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7891 0.9054 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 -1.3865 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 1.0043 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -1.4216 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 1.1775 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 -1.9628 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9571 1.3135 -1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6943 -2.0343 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5209 1.8669 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 -0.9220 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5122 1.9380 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2914 -1.0458 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2862 1.1814 2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9757 -2.5165 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2834 1.3526 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9709 -2.5974 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4466 2.6098 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 -0.3895 -2.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4313 2.6484 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2033 -0.5791 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1941 1.9260 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8668 -1.9745 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1846 2.0640 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8656 -2.1211 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7839 2.6283 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4851 -0.9299 -2.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7683 2.7011 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4907 -1.1299 2.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6295 1.9688 1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2522 -2.5254 -1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6195 2.1416 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2476 -2.6854 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 -0.8911 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0104 0.8591 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 0.8716 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -0.8736 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -0.3558 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 1.2693 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 -1.9285 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2509 -2.0765 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 -0.2100 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 1.3857 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 -1.9488 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 -2.0085 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7825 -0.0175 3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5360 -2.9481 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 0.1791 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 -2.9162 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5908 0.6325 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2594 -3.3262 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5928 0.8542 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2494 -3.3650 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1376 3.1576 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9077 0.4233 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1174 3.1456 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9218 0.1919 3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5035 3.2028 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1920 -0.5187 -3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4827 3.2507 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2003 -0.7696 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2872 1.9969 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9049 1.0804 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8180 2.8562 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6102 -2.5149 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2911 -3.5653 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9340 -1.9302 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2772 2.1304 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9031 1.2871 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7996 3.0613 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6062 -2.7421 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2796 -3.7021 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9328 -2.0570 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
3 61 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
4 62 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
5 63 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
6 64 1 0 0 0 0
7 17 2 0 0 0 0
7 25 1 0 0 0 0
8 18 2 0 0 0 0
8 26 1 0 0 0 0
9 19 2 0 0 0 0
9 27 1 0 0 0 0
10 20 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 17 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
14 18 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
15 19 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
16 20 1 0 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
21 25 2 0 0 0 0
21 29 1 0 0 0 0
22 26 2 0 0 0 0
22 30 1 0 0 0 0
23 27 2 0 0 0 0
23 31 1 0 0 0 0
24 28 2 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
27 35 1 0 0 0 0
28 36 1 0 0 0 0
29 37 2 0 0 0 0
29 65 1 0 0 0 0
30 38 2 0 0 0 0
30 66 1 0 0 0 0
31 39 2 0 0 0 0
31 67 1 0 0 0 0
32 40 2 0 0 0 0
32 68 1 0 0 0 0
33 41 2 0 0 0 0
33 69 1 0 0 0 0
34 42 2 0 0 0 0
34 70 1 0 0 0 0
35 43 2 0 0 0 0
35 71 1 0 0 0 0
36 44 2 0 0 0 0
36 72 1 0 0 0 0
37 41 1 0 0 0 0
37 45 1 0 0 0 0
38 42 1 0 0 0 0
38 46 1 0 0 0 0
39 43 1 0 0 0 0
39 47 1 0 0 0 0
40 44 1 0 0 0 0
40 48 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
44 76 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
46 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N,N',N'-tetrakis[(6-methyl-1H-benzimidazol-2-yl)methyl]ethane-1,2-diamine
4.2 InChl
InChI=1S/C38H40N10/c1-23-5-9-27-31(15-23)43-35(39-27)19-47(20-36-40-28-10-6-24(2)16-32(28)44-36)13-14-48(21-37-41-29-11-7-25(3)17-33(29)45-37)22-38-42-30-12-8-26(4)18-34(30)46-38/h5-12,15-18H,13-14,19-22H2,1-4H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
4.3 InChlKey
KZOLQEUQAFTQFM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N=C(N2)CN(CCN(CC3=NC4=C(N3)C=C(C=C4)C)CC5=NC6=C(N5)C=C(C=C6)C)CC7=NC8=C(N7)C=C(C=C8)C
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
