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 2.8992 0.2019 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0002 -1.7594 -0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 2.4086 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6204 1.2537 0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9730 -0.6278 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 0.3487 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 -1.3747 -0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5668 0.1341 0.1089 N 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
-3.5510 0.9732 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 0.5625 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 -2.7167 -0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9384 -0.2982 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -0.5071 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7245 -0.6022 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 0.2358 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0944 -2.6868 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 1.0233 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 1.8632 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 -1.1262 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 2.0994 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -3.2131 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 1.2730 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8640 -0.5240 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 0.0846 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2314 0.1685 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 1.0646 1.7864 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7569 -0.5160 1.9183 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7356 2.0250 -0.8001 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0350 0.9476 -2.0188 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9094 -3.4115 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2299 -0.6764 2.0301 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5443 -1.6264 0.7057 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5113 0.7883 -1.8986 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7108 -0.7618 -1.6125 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0215 -2.4271 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 -3.6757 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 -2.0353 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 3.1218 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 -2.5525 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 -3.2670 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 -4.2151 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3880 -0.5672 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7692 -1.5449 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5057 0.0453 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5969 1.3442 0.6650 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 11 1 0 0 0 0
7 12 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 14 1 0 0 0 0
11 19 2 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 31 1 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 8 27 2 28 2 29 2 30 2 32 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-fluoro-2-methyl-6-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-10-oxo-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)/t10-/m0/s1/i3D2,4D2,5D2,6D2
4.3 InChlKey
GSDSWSVVBLHKDQ-FMBBTWBHSA-N
4.4 Canonical SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1C)([2H])[2H])([2H])[2H])C2=C(C=C3C4=C2OC[C@@H](N4C=C(C3=O)C(=O)O)C)F)([2H])[2H])[2H]
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
