3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-1.7851 1.3268 -1.6267 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 3.7436 0.3538 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 3.0909 -1.3922 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 0.9888 1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 -0.4022 1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4888 -0.4840 -1.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3920 -2.0817 0.7703 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 -1.5990 -0.9543 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 0.2698 -0.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4855 0.9996 1.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4265 0.0652 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7623 -1.1479 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 2.4392 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 -0.0785 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 0.0239 -1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 -0.2636 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 -0.1612 -1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 -3.1993 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -0.3049 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 -2.8774 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 -0.3481 2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 0.3833 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 2.7205 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0916 2.4808 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 -0.0574 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 0.0711 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 -1.9724 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1157 1.3222 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 -0.2039 -2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0467 -4.0892 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -3.5008 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6507 -0.4850 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 -1.1766 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 0.6287 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7114 -0.4717 3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 13 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
8 12 2 0 0 0 0
8 20 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
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)trithian-5-ol
4.2 InChl
InChI=1S/C13H14N2O3S3/c1-18-10-6-8(2-3-9(10)16)13(12-14-4-5-15-12)11(17)7-19-21-20-13/h2-6,11,16-17H,7H2,1H3,(H,14,15)/t11?,13-/m0/s1
4.3 InChlKey
UOBFZNJEPLRDAO-YUZLPWPTSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)[C@]2(C(CSSS2)O)C3=NC=CN3)O
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
