3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
0.1838 0.5375 -2.0088 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 1.3296 1.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 -0.9475 1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7255 -1.9913 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 3.6211 1.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 -0.1400 0.6275 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 -3.0118 0.7027 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 1.0712 -0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2950 1.1366 0.7180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5234 -0.0955 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 -1.1434 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 0.8011 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2336 0.2493 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 1.2470 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 -2.0390 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 1.2841 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 2.1785 -2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 0.8537 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 -1.1082 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 2.2157 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 2.6688 -2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 0.1009 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3761 -1.8611 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4994 -4.1193 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1755 -3.5179 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5806 -1.2566 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 2.6305 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6504 2.6796 3.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6219 -3.3737 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 2.1029 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 1.9874 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -0.6506 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -1.7494 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 -2.5232 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 -1.4189 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2920 0.9877 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 2.5201 -3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4796 1.9102 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 -1.6188 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 2.5888 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 3.3895 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 0.5772 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2792 -2.9120 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8700 -4.6431 0.5775 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1929 -4.8497 1.7394 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8662 -3.7833 2.1330 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8746 -4.2341 0.1400 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6571 -4.0123 -1.1360 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7846 -2.7032 -0.7138 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5545 2.1709 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8982 3.7222 3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 2.2132 3.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9844 -3.9144 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2997 -3.5109 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 -3.8026 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 10 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 27 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
27 28 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
M ISO 6 44 2 45 2 46 2 47 2 48 2 49 2
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S)-5-[2-[bis(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
4.2 InChl
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1/i2D3,3D3
4.3 InChlKey
HSUGRBWQSSZJOP-NFBMDBORSA-N
4.4 Canonical SMILES
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)OC(=O)C)C3=CC=C(C=C3)OC)C([2H])([2H])[2H]
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
