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
0.0795 -0.7947 0.5981 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1456 1.8780 -0.4425 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7455 0.0365 0.5458 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3841 0.0482 -1.5927 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4213 0.2362 -0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7580 -0.7051 1.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 3.1412 0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 -3.3732 1.2811 O 0 5 0 0 0 0 0 0 0 0 0 0
2.0138 -3.3681 -0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 0.5677 -0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 1.8640 0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 -2.7891 0.1743 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.7810 -0.1454 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 1.0974 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 -1.2002 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 1.6357 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 -0.6250 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7175 -0.3634 -0.8470 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0168 -0.3665 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7093 0.4265 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 0.7141 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 -0.3833 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 0.9444 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 2.0545 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -1.4107 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 1.2435 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4694 0.2143 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0521 -1.1122 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 0.5348 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9086 1.8859 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 0.8507 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 -1.6064 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 -2.0439 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 2.4713 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 2.0348 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -0.3256 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -1.4132 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6292 -1.3875 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7789 -1.0964 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3076 0.6225 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4039 0.4374 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7135 -0.0018 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7484 1.4722 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8701 2.2789 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 -1.9111 -0.2338 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-(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
4.3 InChlKey
GTUIRORNXIOHQR-UHFFFAOYSA-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
-
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
