3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
3.1208 0.2599 -1.3787 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6329 -0.1850 0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 0.1598 -1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6989 0.0218 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 -0.6407 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.0731 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 0.1761 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 0.0069 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 1.2323 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 -1.1730 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 0.1345 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 1.1457 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6762 -1.2598 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -0.1004 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8291 2.5810 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6640 -2.4321 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -1.6725 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9405 -0.6920 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7499 1.1951 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 -0.2691 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7101 -0.5589 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 1.0289 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5916 0.2453 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3016 2.0426 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -2.2292 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 2.6868 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 2.7363 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 3.3858 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -2.3833 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1872 -2.6010 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 -3.3079 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8968 -1.1205 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 32 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,5-dimethylphenol
4.2 InChl
InChI=1S/C12H16N2OS/c1-8-6-10(15)7-9(2)11(8)14-12-13-4-3-5-16-12/h6-7,15H,3-5H2,1-2H3,(H,13,14)
4.3 InChlKey
FXWQWFCVDXMJNM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1NC2=NCCCS2)C)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
