3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
0.0044 1.1798 -1.1909 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 -2.1783 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -1.8105 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -3.8987 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1922 3.1841 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 -2.6586 0.4582 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4814 -0.9281 -0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7164 -0.8122 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 0.4064 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9533 -0.2964 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 -1.9794 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8402 -1.1898 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 1.0740 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 -3.6919 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9834 -0.7128 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3528 1.5512 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2397 0.6578 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5462 -3.1623 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 2.8535 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 -1.2323 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 0.2528 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 3.8448 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 0.8046 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 1.0814 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 2.1851 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4979 2.4620 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 3.0138 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 -1.3035 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5042 -0.1923 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -1.8007 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 0.2447 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 1.1090 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 -2.4076 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6503 -2.2596 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5295 1.7809 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 -4.2091 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 -4.3881 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6737 -1.4083 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5528 2.6182 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1298 1.0293 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 -1.4604 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -1.6637 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 3.6921 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 4.8579 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9969 3.7535 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 0.1692 2.4252 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5034 0.6632 -1.8172 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9163 2.6148 2.7267 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3329 3.1074 -1.5020 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5365 4.0886 0.7672 H 1 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 11 2 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
M ISO 5 46 2 47 2 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
4.2 InChl
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/i3D,6D,7D,10D,11D
4.3 InChlKey
ODUOJXZPIYUATO-LKOJFEAXSA-N
4.4 Canonical SMILES
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])COC(=O)CNC(=O)C(CC2=CC=CC=C2)CSC(=O)C)[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
