3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-4.9171 -0.2816 0.5789 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 3.7743 0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 4.2111 -2.4241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -0.4806 -0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1570 -0.1453 1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9641 -2.3040 2.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9478 1.1044 0.9115 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.0153 -1.5546 1.3201 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 -2.0092 -1.7599 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 2.1077 0.6286 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3365 2.7377 1.2843 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 2.7604 -0.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7880 1.4045 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 2.9060 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 5.0783 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 5.2188 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 1.4459 2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 -2.1365 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 -2.5038 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 -1.9399 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 -3.2795 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -2.9043 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9422 -1.8159 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 -2.2434 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 -3.4761 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 -2.4256 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 -3.9841 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 -0.7435 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 -3.6178 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -0.3013 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6035 0.8004 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -0.9615 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9392 0.9424 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 1.9345 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6501 2.6820 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0333 2.9063 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 1.3737 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 0.6300 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0442 2.7636 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 2.1741 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 5.8147 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8524 5.2258 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 6.1967 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 5.1152 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 0.8374 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 2.5027 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5927 1.2843 2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 -1.4843 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -1.3350 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 -3.0866 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2227 -4.0863 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 -4.8973 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 -0.2571 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 -4.2536 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 -0.6764 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 0.3317 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3370 2.2170 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3184 2.0376 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0068 2.7640 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5890 3.6686 0.1400 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 8 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
6 24 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 48 1 0 0 0 0
9 26 1 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 35 1 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
23 28 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
4.2 InChl
InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1
4.3 InChlKey
JGEBLDKNWBUGRZ-HXUWFJFHSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CC3=C(C=CC4=C(C3=O)C=C(C=C4)NS(=O)(=O)N(C)CC5COCCO5)N=C2
4.5 lsomeric SMILES
CN1C=C(C=N1)C2=CC3=C(C=CC4=C(C3=O)C=C(C=C4)NS(=O)(=O)N(C)C[C@@H]5COCCO5)N=C2
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
