3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.6746 -0.5033 1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -2.9073 -0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9179 3.1318 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 -3.4380 1.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2038 2.2257 -0.3739 O 0 5 0 0 0 0 0 0 0 0 0 0
4.4269 2.8668 1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -2.5118 2.3761 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 2.2523 0.4952 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.5724 -0.5233 -0.5321 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7380 0.4419 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 -1.6155 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 0.2070 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7080 0.4058 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7768 -1.5719 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 1.3870 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 0.1906 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 0.8939 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 1.3104 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 -2.7667 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 2.2872 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8804 2.2510 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 0.8698 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0638 1.5732 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 1.5611 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 -3.9926 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -4.0250 -2.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 -0.9769 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 1.4306 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 -0.3428 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 0.9194 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 1.2730 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0085 3.0160 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6916 0.8383 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 2.1009 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 -3.3365 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -2.3700 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -3.8497 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 -4.9357 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 2.9644 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4848 -4.8450 -2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 -4.1474 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -3.0813 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 24 1 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 27 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
15 20 2 0 0 0 0
15 28 1 0 0 0 0
16 22 1 0 0 0 0
16 29 1 0 0 0 0
17 23 2 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 24 2 0 0 0 0
22 33 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate
4.2 InChl
InChI=1S/C18H16N2O6/c1-2-25-18(22)16-15(10-3-5-11(6-4-10)20(23)24)13-8-7-12(21)9-14(13)26-17(16)19/h3-9,15,21H,2,19H2,1H3
4.3 InChlKey
PHTAMBMUQWHXLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)[N+](=O)[O-])C=CC(=C2)O)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
