3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 0 0 0 0 0 0999 V2000
5.4031 -1.1729 -1.2311 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 1.1547 -0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9893 -0.1734 0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 -2.3935 1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8349 2.6773 -1.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 2.2253 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 -1.0430 -1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6416 -0.1806 1.1378 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1037 -0.2202 -0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 -1.0401 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 -0.2477 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 0.1901 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 -1.3243 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 0.8978 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 -0.4684 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1660 -1.9869 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 0.4838 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 -0.4584 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 -1.6917 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9885 -1.0980 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9162 -0.5353 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 2.0037 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 0.8497 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0704 -1.0040 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2084 -1.5075 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1085 -0.3782 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7276 -0.5332 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3734 -1.3410 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3264 -0.7838 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 1.9490 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7765 -2.3178 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8408 0.7226 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2356 -0.3965 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2679 2.9858 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7111 -3.0752 -1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3161 1.7595 2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1703 -1.1541 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 3.7899 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5296 2.8910 2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9081 -2.4933 -2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 4.4391 -3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5058 -2.9528 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1185 1.4447 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 -2.4282 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 -1.9432 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0832 0.0559 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3281 -1.6514 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2428 -0.6619 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 2.0750 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8729 -2.8112 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4528 -0.1719 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4487 0.6617 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6599 3.8714 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5107 -4.1202 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2895 1.6772 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0930 -0.6961 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 3.4403 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 4.5153 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 3.6972 2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6344 -3.0823 -2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6091 4.7776 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 3.7207 -3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 5.2957 -3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 13 2 0 0 0 0
5 22 1 0 0 0 0
5 38 1 0 0 0 0
6 22 2 0 0 0 0
7 27 2 0 0 0 0
8 15 2 0 0 0 0
8 21 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
14 22 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 26 2 0 0 0 0
23 30 2 0 0 0 0
23 32 1 0 0 0 0
24 31 2 0 0 0 0
24 33 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 34 1 0 0 0 0
30 49 1 0 0 0 0
31 35 1 0 0 0 0
31 50 1 0 0 0 0
32 36 2 0 0 0 0
32 51 1 0 0 0 0
33 37 2 0 0 0 0
33 52 1 0 0 0 0
34 39 2 0 0 0 0
34 53 1 0 0 0 0
35 40 2 0 0 0 0
35 54 1 0 0 0 0
36 39 1 0 0 0 0
36 55 1 0 0 0 0
37 40 1 0 0 0 0
37 56 1 0 0 0 0
38 41 1 0 0 0 0
38 57 1 0 0 0 0
38 58 1 0 0 0 0
39 59 1 0 0 0 0
40 60 1 0 0 0 0
41 61 1 0 0 0 0
41 62 1 0 0 0 0
41 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-(1,3-benzothiazol-2-yl)-7-(diphenylcarbamoyloxy)-4-oxochromene-2-carboxylate
4.2 InChl
InChI=1S/C32H22N2O6S/c1-2-38-31(36)29-27(30-33-24-15-9-10-16-26(24)41-30)28(35)23-18-17-22(19-25(23)40-29)39-32(37)34(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-19H,2H2,1H3
4.3 InChlKey
BDPNGCKPOOXXOY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)N(C3=CC=CC=C3)C4=CC=CC=C4)C5=NC6=CC=CC=C6S5
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
