3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
0.0695 0.7699 -0.6102 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1588 -1.8340 0.4683 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7431 0.0053 -0.5332 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3760 0.0071 1.6043 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4226 -0.2841 0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7654 0.5998 -1.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 -3.1511 -0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3400 3.3656 -1.3075 O 0 5 0 0 0 0 0 0 0 0 0 0
1.9741 3.3742 0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0186 -0.6075 0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -1.8864 -0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 2.7900 -0.1962 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.7841 0.0741 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 -1.1670 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 1.1424 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 -1.6868 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 0.5866 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 -0.2429 0.6040 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9194 0.8338 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6149 0.0507 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 -0.7430 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 0.3779 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 -0.9450 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 -2.0660 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 1.4158 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 -1.2289 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -0.1894 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 1.1325 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 -0.4936 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7917 -0.9244 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8866 -1.9635 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1699 1.9849 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3470 1.5457 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 -2.0787 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 -2.5243 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 1.3840 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 0.2930 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1057 -1.2184 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8284 0.7678 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8392 1.8417 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2859 0.9869 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4559 -0.7381 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6853 0.1208 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 -2.2605 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 1.9395 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 24 2 0 0 0 0
8 12 1 0 0 0 0
9 12 2 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 21 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
25 28 2 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 45 1 0 0 0 0
M CHG 2 8 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
4.2 InChl
InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
4.3 InChlKey
GTUIRORNXIOHQR-VIFPVBQESA-N
4.4 Canonical SMILES
CC1COC2(O1)CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
4.5 lsomeric SMILES
C[C@H]1COC2(O1)CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
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
