3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-6.3390 -0.9250 1.8848 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 1.4126 0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 -0.6866 0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5601 2.4384 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -0.8862 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 0.1752 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2610 0.2755 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 -0.9070 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 0.0995 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4822 -1.9953 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 0.3618 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -0.7482 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 1.4289 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -1.9246 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 -0.3054 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5060 0.4339 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 -0.3762 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 0.3630 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 -0.0421 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3991 0.5873 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8252 0.3794 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3654 0.8412 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -1.8302 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 -2.9207 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 1.2866 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -2.7923 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 -0.5650 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8611 0.7524 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2978 0.6236 -2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7977 -0.0918 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 1.1960 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3653 1.1175 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4548 -0.1788 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4106 0.6577 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7826 1.4049 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 13 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
8 23 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-bromophenyl)-7-prop-2-enoxychromen-2-one
4.2 InChl
InChI=1S/C18H13BrO3/c1-2-8-21-15-7-6-13-10-16(18(20)22-17(13)11-15)12-4-3-5-14(19)9-12/h2-7,9-11H,1,8H2
4.3 InChlKey
FPYMYNTXZBOIOG-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC(=CC=C3)Br
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
