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
-1.6947 -2.9046 0.0816 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 1.7710 -0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -2.4091 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6229 -1.2856 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 0.6587 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7210 -0.3460 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 1.3820 -0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5699 -0.1482 -0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 -0.2964 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5163 -0.8103 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 -0.5600 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 2.7215 0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9382 0.3040 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 0.5141 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 0.4390 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 -0.0590 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0975 2.7280 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -1.0212 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 -1.8649 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 1.1327 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 -2.1008 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 3.1445 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 -1.2712 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8637 0.5270 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 -0.0802 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 -0.1650 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 -1.3182 -1.6502 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8195 0.2248 -2.0374 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7042 -1.8875 1.0544 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9705 -0.6431 2.0787 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9075 3.4427 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 0.3703 -2.0945 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5719 1.5039 -0.9463 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4499 -0.5000 2.0137 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6637 0.9901 1.4780 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5672 3.7137 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 2.5224 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 2.0428 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8821 -3.1261 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 2.4537 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 4.1438 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 3.1743 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4174 0.4290 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 1.5937 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4822 0.0651 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5994 -1.3779 0.5810 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
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)/i3D2,4D2,5D2,6D2
4.3 InChlKey
GSDSWSVVBLHKDQ-SQUIKQQTSA-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=C2OCC(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
