3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
0.6892 3.4247 -1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 4.2932 0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 -1.4740 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 -3.7658 0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 -1.3812 -0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -1.7623 0.7025 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6554 -2.8910 -1.4090 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 4.5210 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 2.5735 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 3.0693 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 4.6840 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 5.7882 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 0.6118 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 1.3458 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6912 2.3652 2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 1.1187 2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 -0.6883 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9377 -0.7673 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6010 -0.8582 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 -0.7659 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5567 -1.8002 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 -2.6549 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -2.3475 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2337 -1.1470 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 -3.0034 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 -3.2740 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 0.3452 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 -2.6357 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9240 -1.5113 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5069 -1.7174 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4031 0.6156 -1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3430 -0.3108 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 3.7727 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 4.8622 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 5.5047 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 5.6665 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 6.6505 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9733 6.0073 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 0.9677 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 2.7595 3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 0.5420 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 0.2242 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -1.3987 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5822 0.2570 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 -3.3604 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 -0.4236 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 -3.7417 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 -4.2123 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3239 1.0845 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6763 -2.2208 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8663 -1.6168 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 1.5502 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4035 -0.0995 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 6 1 0 0 0 0
3 28 1 0 0 0 0
4 28 2 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 17 2 0 0 0 0
7 22 2 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 27 2 0 0 0 0
20 30 2 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 29 2 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 31 1 0 0 0 0
27 49 1 0 0 0 0
29 32 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-ylethylidene]amino] naphthalene-2-carboxylate
4.2 InChl
InChI=1S/C25H21N3O4/c1-25(2)30-22-10-9-19(14-23(22)31-25)21(15-28-12-11-26-16-28)27-32-24(29)20-8-7-17-5-3-4-6-18(17)13-20/h3-14,16H,15H2,1-2H3/b27-21-
4.3 InChlKey
HAHPBHJWRHEGQZ-MEFGMAGPSA-N
4.4 Canonical SMILES
CC1(OC2=C(O1)C=C(C=C2)C(=NOC(=O)C3=CC4=CC=CC=C4C=C3)CN5C=CN=C5)C
4.5 lsomeric SMILES
CC1(OC2=C(O1)C=C(C=C2)/C(=N\OC(=O)C3=CC4=CC=CC=C4C=C3)/CN5C=CN=C5)C
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
