3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.2925 2.0902 -0.0367 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 1.3323 -0.6177 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8770 -0.4090 -0.5420 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 3.1155 0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 2.3801 -1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 -0.5358 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 0.5609 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9757 -0.4782 -1.9895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 1.1458 0.5689 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8914 -1.7852 0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1480 -1.9632 0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 -0.8606 1.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2660 0.2369 1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 -0.3126 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 0.9296 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 1.8686 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2596 -0.9525 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0688 0.9281 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1869 -0.1724 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 -2.6947 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1139 0.3369 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4498 -3.6587 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -1.1020 -2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0585 -1.4049 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 -0.1970 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8137 0.8534 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 2.6961 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9205 2.2992 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3931 -1.2665 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4754 -1.9370 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 0.1151 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 1.4801 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -3.2822 1.7688 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5902 -2.1621 1.5503 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2032 -0.2278 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 1.1408 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1118 -4.3456 0.5911 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0504 -3.1230 -0.6886 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7019 -4.2572 -0.4770 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7074 -2.7567 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1019 -2.1753 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2133 -1.7661 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4952 -0.3179 -2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 -1.6887 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 7 2 0 0 0 0
3 8 2 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 29 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 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
M ISO 5 33 2 34 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
(4R)-2-(3-methoxypropyl)-1,1-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
4.2 InChl
InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1/i1D3,3D2
4.3 InChlKey
HCRKCZRJWPKOAR-RQTACTIOSA-N
4.4 Canonical SMILES
CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
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
