3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.6950 2.8990 0.2020 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 -1.7596 -0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 2.4087 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 1.2540 0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9731 -0.6275 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 0.3486 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 -1.3746 -0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5670 0.1344 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 0.9731 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 0.1080 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 -2.7168 -0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3384 0.5622 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 -0.2983 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 -0.5072 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 0.2359 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -0.6021 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -2.6869 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 1.0233 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8502 1.8631 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 -1.1261 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5242 2.0993 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 -3.2132 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 1.2730 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8642 -0.5237 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 0.0847 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2314 0.1688 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 0.9474 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7354 2.0250 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 1.0646 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7570 -0.5162 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 -3.4115 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 0.7885 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 -0.7618 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5445 -1.6263 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 -0.6764 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -3.6758 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 -2.4273 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -2.0351 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 3.1217 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 -2.5526 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 -3.2669 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -4.2152 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3882 -0.5668 0.9178 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7695 -1.5446 -0.4309 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.5059 0.0457 -0.7251 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5969 1.3445 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 46 1 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
13 18 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 21 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 25 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
M ISO 3 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-2-methyl-10-oxo-6-[4-(trideuteriomethyl)piperazin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
4.2 InChl
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/i2D3
4.3 InChlKey
GSDSWSVVBLHKDQ-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CCN(CC1)C2=C(C=C3C4=C2OCC(N4C=C(C3=O)C(=O)O)C)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
