3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.9386 -1.2168 1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 0.5006 -2.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 1.5463 2.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 1.3132 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 -0.9498 -2.7766 O 0 5 0 0 0 0 0 0 0 0 0 0
5.1112 0.3456 -1.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 -3.1578 2.3208 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 -0.2442 -1.7518 N 0 3 0 0 0 0 0 0 0 0 0 0
0.6440 -4.4139 0.7956 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 1.8960 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9672 0.6242 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9301 1.4930 -2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7759 -0.3736 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -0.3449 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -1.3480 -0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7618 0.5483 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 2.6635 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7025 2.8264 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -2.3882 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 -0.6338 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 -2.2794 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 0.1381 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7470 -0.7612 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 0.7914 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 -0.1081 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 -3.5071 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 0.6685 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 2.6438 2.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 3.7280 3.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 0.0979 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 0.9083 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5597 2.3857 -2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 0.9868 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5367 -1.9024 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 2.9577 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6026 2.0514 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7026 3.5738 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 3.1295 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 3.7385 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7533 2.3512 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0299 0.2312 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -1.3720 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 -3.9684 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 -2.9825 2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 3.0513 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 2.2983 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 1.4945 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 4.5826 3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 3.3452 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 4.0712 2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 16 2 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 47 1 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 25 1 0 0 0 0
9 26 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(4S)-2-amino-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
4.2 InChl
InChI=1S/C20H21N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25H,4,7-8,22H2,1-3H3/t16-/m0/s1
4.3 InChlKey
NWQDNQOXIZHQAQ-INIZCTEOSA-N
4.4 Canonical SMILES
CCOC1=CC(=CC(=C1O)[N+](=O)[O-])[C@H]2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#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
