3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
4.8346 -0.6070 1.2958 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 2.9058 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4257 -2.6482 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8246 -0.6987 0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6861 -1.7562 -2.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 1.1162 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2256 3.3678 0.2519 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 1.1603 -3.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 0.0436 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9591 0.6699 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 -0.6319 -1.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4935 1.0616 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 2.0607 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 2.3921 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 -0.1208 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 -1.7176 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 0.5206 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3277 2.6573 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 0.4731 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 1.8613 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 0.3727 -2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 -3.7455 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 -1.3585 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 -4.6785 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 -2.7000 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -0.6974 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2878 -1.1243 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 -1.1952 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4263 3.7394 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 2.3389 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2085 3.1282 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9359 4.3368 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -4.2839 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -3.3770 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7727 -0.7433 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -1.5057 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5458 -5.5342 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 -4.1516 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -5.0451 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8389 -3.2343 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1926 -3.3185 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4522 -2.5702 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 21 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
20 30 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
4.2 InChl
InChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3
4.3 InChlKey
SXJDCULZDFWMJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N
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
