3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
-7.0389 -1.9575 -0.2204 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 0.3333 3.2514 O 0 5 0 0 0 0 0 0 0 0 0 0
2.9666 -0.1809 2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 -1.2700 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9651 2.5510 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 -0.1204 -0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 0.1850 2.1661 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.4136 -1.4705 -0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 0.4137 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 0.6915 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -1.3283 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 1.2108 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 -2.5574 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 0.2871 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 2.0606 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2654 1.9805 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 -2.7795 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8796 -3.8221 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 0.4407 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 0.5468 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 0.8475 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 1.1037 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 0.9533 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3487 1.5273 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 0.7227 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 -0.7480 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 1.3395 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6970 -0.9606 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7198 0.0838 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 1.5689 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 -1.2594 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 -1.5016 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5901 0.3690 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0818 -2.3874 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 2.8914 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 2.4844 -2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 1.4660 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8999 2.8736 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9953 2.2998 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7895 1.3550 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 -2.5960 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 -3.8215 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 -2.1935 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -4.0845 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 -4.6720 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -3.6788 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 0.4421 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 0.9721 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 1.1506 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 2.6064 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3277 -2.4811 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7614 0.7865 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 7 1 0 0 0 0
3 7 2 0 0 0 0
4 26 2 0 0 0 0
5 27 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 19 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
8 51 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 52 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
4.2 InChl
InChI=1S/C19H24N4O4S/c1-11(2)9-22(10-12(3)4)15-6-5-13(8-16(15)23(26)27)7-14-17(24)20-19(28)21-18(14)25/h5-8,11-12H,9-10H2,1-4H3,(H2,20,21,24,25,28)
4.3 InChlKey
BWEKPQUKWLNUKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CN(CC(C)C)C1=C(C=C(C=C1)C=C2C(=O)NC(=S)NC2=O)[N+](=O)[O-]
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
