3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.0378 1.4109 -1.3662 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 1.0148 2.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1075 -1.2533 1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 -0.9923 -0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 -0.2008 0.7735 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 -3.0790 -0.2700 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0558 1.5419 0.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3272 1.1044 1.4348 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5331 -1.3902 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 -0.2317 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2881 0.9562 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 0.8618 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 1.7983 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 -1.9126 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 1.2545 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2244 2.9215 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -0.5242 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 1.6245 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2568 2.3782 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5487 3.2159 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 -1.1474 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8018 1.0015 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -3.2803 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -4.2754 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8677 -0.3846 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0651 -2.4125 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 2.6152 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 1.8735 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -1.1706 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9640 -2.1643 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 -2.1275 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5519 -1.1266 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 0.6520 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 3.5721 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -1.1425 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5354 2.7051 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 0.2594 2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2921 2.5988 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 4.0879 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 -2.2259 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7073 1.6008 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3322 -2.4162 -1.6202 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0799 -3.4399 -2.3598 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3374 -4.1456 -1.3206 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3351 -4.4891 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -5.1493 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4811 -4.1927 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1042 -2.7271 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7035 -2.9045 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5112 -2.7275 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 10 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
M ISO 3 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-[2-[methyl(trideuteriomethyl)amino]ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
4.2 InChl
InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1/i1D3
4.3 InChlKey
NZHUXMZTSSZXSB-JYDNCUBTSA-N
4.4 Canonical SMILES
CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC
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
