3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
4.2220 2.1099 1.5000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5889 -1.5265 -1.8064 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.8647 1.1736 -1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8140 -1.6403 0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 1.1329 0.2105 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6638 -1.5971 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 0.3111 0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7997 0.4374 0.8335 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 0.2592 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 -1.1233 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 0.6389 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 -0.7067 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -0.1707 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1260 0.7144 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -1.9994 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -1.5335 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4819 1.6363 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 -1.2912 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 2.3138 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8690 -1.7184 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1619 -0.0339 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7056 -0.4186 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8215 -0.1206 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 3.2292 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0649 -2.2429 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 3.2193 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0450 -2.1984 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4804 1.1451 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 1.7848 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 -3.0710 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -2.2895 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 1.3214 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 2.1635 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6928 0.6838 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1731 -1.0124 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 -1.6596 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6340 1.4384 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2591 -0.7989 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8418 -0.5046 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5797 3.8625 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8975 -2.6329 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9591 3.8104 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8159 -2.5282 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9150 0.5042 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4872 2.1621 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5139 0.7940 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 22 2 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 32 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 37 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 12 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 24 1 0 0 0 0
19 33 1 0 0 0 0
20 25 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,3-dithiophen-2-ylquinoxalin-6-yl)-3-(2-methoxyethyl)urea
4.2 InChl
InChI=1S/C20H18N4O2S2/c1-26-9-8-21-20(25)22-13-6-7-14-15(12-13)24-19(17-5-3-11-28-17)18(23-14)16-4-2-10-27-16/h2-7,10-12H,8-9H2,1H3,(H2,21,22,25)
4.3 InChlKey
CTPVNWVUAGMHEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCNC(=O)NC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CS3)C4=CC=CS4
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
