3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
3.7431 -0.9360 -1.3924 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3989 2.9489 0.0750 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1932 -2.1726 0.2396 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 -1.4539 -2.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7287 -0.2193 -2.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0122 2.3792 -0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 -2.2055 -0.4993 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 -1.0307 1.6179 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 -3.2855 1.5175 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 0.6689 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 -0.8797 0.3400 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 0.2702 1.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3040 0.0739 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 1.0819 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8675 1.0515 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 -2.1128 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7412 0.5086 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 2.3895 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 -3.4020 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3617 1.2426 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 3.1237 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 2.5502 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 1.2472 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 0.3665 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 0.8360 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3718 -0.0293 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8805 -1.6922 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1714 -1.3193 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1798 -0.4376 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 1.0151 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3209 1.9988 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 1.2698 2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 0.4591 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5749 -0.5036 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 -3.2059 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 -4.2401 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 -3.6697 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 4.1415 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 -4.1577 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -3.3162 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 3.1824 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6747 -0.2891 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4499 1.8417 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 0.3004 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 -2.6873 0.8254 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 7 1 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
3 28 1 0 0 0 0
6 23 2 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
10 42 1 0 0 0 0
11 24 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
4.2 InChl
InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
4.3 InChlKey
YHYKUSGACIYRML-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)F)F
4.5 lsomeric SMILES
C[C@]1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)F)F
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
