3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-4.3696 2.0211 0.4627 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7983 -1.2116 0.8644 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6247 1.7131 0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2850 -0.4780 0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 0.1223 -0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 0.7917 -1.9160 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 0.5526 -1.8562 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 -1.2583 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6160 -1.0404 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 -0.2833 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 0.9324 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 0.8151 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 -0.4456 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8385 0.6369 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 2.0165 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1056 -1.4312 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 -2.2318 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3146 1.8569 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5543 0.5022 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 0.0730 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 -0.3610 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9566 -0.2119 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7932 0.7594 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 -1.5175 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0937 0.4207 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7043 -1.8562 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5491 -0.8871 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -2.1264 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 -1.5481 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 -0.2681 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -1.3910 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 2.9550 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0399 -0.5841 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5247 -2.2563 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1520 -1.7525 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0479 -3.0722 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6654 -2.5891 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2409 -1.9570 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6356 2.6938 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 -0.3222 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 0.2832 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 -1.3923 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -2.2823 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7516 1.1751 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0594 -2.8742 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 27 1 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 19 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 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
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one
4.2 InChl
InChI=1S/C20H18F2N4O/c1-11(2)25-10-14-8-13(4-6-16(14)20(25)27)19-12(3)26(24-23-19)18-7-5-15(21)9-17(18)22/h4-9,11H,10H2,1-3H3
4.3 InChlKey
KKZVYGIANGOHBS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=NN1C2=C(C=C(C=C2)F)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C
4.5 lsomeric SMILES
-
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
