3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-1.0647 0.6492 1.9893 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3878 -1.1756 -1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -1.4199 -1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 0.6646 2.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4582 -0.7066 -2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 1.8984 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 -0.7221 0.8299 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0922 -0.3048 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 -1.6032 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 0.6287 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 2.0324 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 0.0338 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 2.4812 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9132 -1.1015 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8512 -2.9140 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 0.0862 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 -1.9104 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 2.7043 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 3.5983 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9620 -3.7229 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -0.6375 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0482 -3.2212 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6451 3.8052 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 -0.4947 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 4.2520 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1629 -1.0964 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5089 -1.7319 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9920 -0.0715 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 -1.3081 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5822 0.1691 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -1.2129 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 -0.0814 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 -3.3200 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 2.3774 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 3.9668 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 -4.7434 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 -3.8561 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6035 4.3155 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 -0.4433 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7399 5.1124 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4072 -2.7952 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0764 -1.6487 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0919 -1.2536 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 0.5661 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9212 0.1519 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 0.0562 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9277 0.6341 -0.7101 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 21 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 44 1 0 0 0 0
5 21 2 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 16 2 0 0 0 0
12 21 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 24 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 34 1 0 0 0 0
19 25 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
4.2 InChl
InChI=1S/C22H19NO4S/c1-13-10-18(24)21(22(25)27-13)17-12-20(14-6-5-7-15(11-14)26-2)28-19-9-4-3-8-16(19)23-17/h3-11,20,24H,12H2,1-2H3/t20-/m1/s1
4.3 InChlKey
TWLXYYSTPFJSLI-HXUWFJFHSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)O1)C2=NC3=CC=CC=C3S[C@H](C2)C4=CC(=CC=C4)OC)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
