3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 0 0 0 0 0 0999 V2000
-2.7143 3.7103 1.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9815 4.8478 0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 1.2437 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2695 -0.9463 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 -1.2451 0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0644 -4.8510 0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 -0.6873 -1.4053 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 -1.6770 0.2962 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 -2.9655 -1.0588 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -4.2254 -0.7306 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9886 -2.8819 0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3043 0.2750 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 -0.3595 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3734 1.6633 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 0.2150 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 2.5337 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 -1.8419 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 -0.1286 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -0.5076 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 2.6657 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 3.1974 -1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1733 0.8207 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 3.4647 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8251 -1.4063 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4806 0.4567 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 4.1143 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9576 -0.7938 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 4.0007 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 -1.7493 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 -3.1813 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 4.5873 1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5650 0.3485 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 -2.2742 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1199 -4.0714 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 -2.3514 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 1.6723 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 2.1543 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 -0.1545 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 1.3033 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8076 0.0786 -3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 0.0055 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 -1.4757 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5961 2.1701 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 3.0920 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 1.8106 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 -2.1417 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 4.5138 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5333 -2.7331 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 5.5405 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 4.1309 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3757 0.8058 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9035 0.2131 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7927 -5.0049 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6486 -1.3901 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1151 -3.0738 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9225 -2.2385 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 31 1 0 0 0 0
2 26 1 0 0 0 0
2 31 1 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 27 1 0 0 0 0
4 32 1 0 0 0 0
5 33 2 0 0 0 0
6 34 2 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 17 2 0 0 0 0
9 17 1 0 0 0 0
9 30 2 3 0 0 0
10 30 1 0 0 0 0
10 34 1 0 0 0 0
10 53 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 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 28 2 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
24 29 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 33 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazolidine-2,4-dione
4.2 InChl
InChI=1S/C24H21N5O6/c1-28-16(8-14-4-6-18-20(10-14)35-12-33-18)15(7-13-3-5-17-19(9-13)34-11-32-17)25-23(28)26-21-22(30)29(2)24(31)27-21/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26,27,31)
4.3 InChlKey
HQQASSLVQSFKEA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(N=C1N=C2C(=O)N(C(=O)N2)C)CC3=CC4=C(C=C3)OCO4)CC5=CC6=C(C=C5)OCO6
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
