3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
4.2086 -3.4656 -0.0018 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 3.6431 0.9922 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7373 -1.7876 1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9876 0.5920 -2.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2349 -0.8239 -0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0847 0.9221 -0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7998 -1.8173 -0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 1.4609 0.3441 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -0.1492 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 0.0947 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 0.3377 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7639 -0.8628 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1395 -1.0893 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 0.1110 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8903 -0.6024 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 0.6261 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 2.0221 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 1.5000 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 1.1139 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 1.1863 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3567 -0.7601 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8659 0.3602 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7117 -1.0260 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 -1.5861 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 -0.1076 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 -0.5810 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 0.8937 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 -1.2408 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 2.0858 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 2.5113 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 0.1111 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 2.2671 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 -1.2268 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0633 -2.0446 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3895 1.0586 -2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5859 -0.4153 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9996 1.8905 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5161 -2.7469 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 17 2 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 22 1 0 0 0 0
6 37 1 0 0 0 0
7 23 1 0 0 0 0
7 38 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 24 2 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
4.2 InChl
InChI=1S/C16H14BrNO5S/c17-10-3-8(4-11(19)15(10)22)1-2-14(24)18-7-9-5-12(20)16(23)13(21)6-9/h1-6,19-23H,7H2,(H,18,24)/b2-1+
4.3 InChlKey
NIPUPOUEGOSAAO-OWOJBTEDSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)CNC(=S)C=CC2=CC(=C(C(=C2)Br)O)O
4.5 lsomeric SMILES
C1=C(C=C(C(=C1O)O)O)CNC(=S)/C=C/C2=CC(=C(C(=C2)Br)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
