3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 0 0 0 0 0 0999 V2000
-0.6182 -3.4428 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0957 -0.0754 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 -0.1942 0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0805 -0.2688 1.1127 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5155 2.1263 0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 0.2658 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6894 1.5204 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 -0.7784 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 0.5357 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 -1.2892 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 0.3863 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 2.6780 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6840 -0.4823 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 1.4283 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 1.3462 2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9586 -1.8925 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 -0.1446 -2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 -1.2829 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2712 3.7909 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6517 -1.4082 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 1.6676 -3.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 2.4592 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9265 -2.8183 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0759 0.0947 -3.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -2.2816 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 3.6815 2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 -2.5760 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 1.0008 -4.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3284 -1.9240 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 -0.6199 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 -0.2589 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 -1.2344 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 -2.8831 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 -2.5421 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 1.0489 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4022 -0.8734 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8075 0.4307 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8657 1.3900 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2146 0.7884 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8631 2.6312 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8410 -1.9397 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 1.2957 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9504 2.8241 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 0.4293 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 1.9545 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5444 0.4123 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 -2.1172 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 -0.9176 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 4.7395 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7007 -1.2170 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 2.3712 -3.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 2.3750 4.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 -3.7210 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 -0.4377 -4.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 4.5473 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 -3.2946 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1079 1.1836 -5.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0133 0.1323 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9744 -3.9031 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 -3.3079 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 1.8134 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1396 -1.6216 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1412 2.4078 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7700 2.7812 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8729 3.6795 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1569 2.5512 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5526 2.0520 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 39 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 11 2 0 0 0 0
4 18 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
5 64 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 13 2 0 0 0 0
8 16 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 18 2 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
12 19 1 0 0 0 0
12 43 1 0 0 0 0
13 20 1 0 0 0 0
13 44 1 0 0 0 0
14 21 1 0 0 0 0
14 45 1 0 0 0 0
15 22 2 0 0 0 0
15 46 1 0 0 0 0
16 23 2 0 0 0 0
16 47 1 0 0 0 0
17 24 2 0 0 0 0
17 48 1 0 0 0 0
18 25 1 0 0 0 0
19 26 2 0 0 0 0
19 49 1 0 0 0 0
20 27 2 0 0 0 0
20 50 1 0 0 0 0
21 28 2 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
24 28 1 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
31 32 2 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
33 34 2 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
35 38 2 0 0 0 0
35 61 1 0 0 0 0
36 37 2 0 0 0 0
36 62 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
38 63 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-6-(1-tritylimidazole-4-carbonyl)naphthalene-2-carboxamide
4.2 InChl
InChI=1S/C35H27N3O2/c1-36-34(40)28-20-18-25-21-27(19-17-26(25)22-28)33(39)32-23-38(24-37-32)35(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-24H,1H3,(H,36,40)
4.3 InChlKey
BXIZVEYIKFJEEF-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
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
