3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-1.7507 3.2226 -1.6565 Br 0 0 0 0 0 0 0 0 0 0 0 0
-9.1604 0.0013 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2922 0.2724 -0.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2619 -2.8147 -1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3804 -3.1552 0.8331 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8750 -2.6543 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0404 -2.4635 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 1.1658 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 1.1987 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 0.1923 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1653 0.2246 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7362 2.0354 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 0.3127 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6518 2.0520 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 0.3293 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 1.1036 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 1.2152 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 0.2691 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 0.2171 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7553 -0.9441 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -0.9742 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1350 -1.0154 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2642 -0.9654 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7307 1.2593 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8391 1.4323 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8125 0.0506 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9380 0.2422 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1103 1.1879 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2255 1.4411 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8499 -2.2111 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9898 -2.2277 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 -0.3679 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 2.7277 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 -0.3348 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 1.7863 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 2.1079 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 -0.4182 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 -0.6968 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 -1.7727 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3397 -1.9114 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2292 2.1722 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3319 2.3924 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6265 2.0279 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7385 2.3896 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4511 0.8283 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5790 1.1947 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7498 -3.6187 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8757 -4.0019 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 26 1 0 0 0 0
2 45 1 0 0 0 0
3 27 1 0 0 0 0
3 46 1 0 0 0 0
4 30 1 0 0 0 0
4 47 1 0 0 0 0
5 31 1 0 0 0 0
5 48 1 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 2 0 0 0 0
10 24 1 0 0 0 0
11 19 1 0 0 0 0
11 21 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 26 2 0 0 0 0
22 30 1 0 0 0 0
23 27 2 0 0 0 0
23 31 1 0 0 0 0
24 28 2 0 0 0 0
24 41 1 0 0 0 0
25 29 2 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(E)-2-[3-bromo-4-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]phenyl]ethenyl]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1+,7-3+
4.3 InChlKey
ZVECSLHUCRIBDY-WMWQKROPSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC2=CC(=C(C=C2)O)C(=O)O)Br)C=CC3=CC(=C(C=C3)O)C(=O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C2=CC(=C(C=C2)O)C(=O)O)Br)/C=C/C3=CC(=C(C=C3)O)C(=O)O
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
