3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.3903 2.9243 1.4402 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7994 2.5477 -0.1803 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 3.8857 -0.4848 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 -3.8769 -1.2006 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 1.4211 -1.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2669 0.4529 2.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 0.1549 0.9987 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0098 -0.8863 0.5773 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 0.9946 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 1.8804 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 1.5355 -0.3518 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0731 0.2116 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 -0.4245 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9719 1.0172 -2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 1.6772 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4913 2.7339 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -0.2298 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1753 -0.6130 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 -1.5273 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 -1.0199 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4696 -1.1196 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 -0.3737 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 -1.9040 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9947 -2.8183 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 -3.0067 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 -1.7695 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 -0.2581 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7872 -1.6096 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 2.0111 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 2.8850 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1394 0.2582 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 -0.6118 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 0.4620 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 0.5857 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 2.0455 -2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2172 1.0498 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 1.9221 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4752 2.6284 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 1.3542 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 -1.4450 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -1.4769 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 0.7428 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 -2.0654 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 -4.0120 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 -2.3639 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 0.3135 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 0.1288 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 -2.0847 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 39 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
7 42 1 0 0 0 0
8 27 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 20 2 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
4.2 InChl
InChI=1S/C20H20F4N2O2/c1-18(2,15-8-13(21)3-4-17(15)27)11-19(28,20(22,23)24)9-14-7-12-5-6-25-10-16(12)26-14/h3-8,10,26-28H,9,11H2,1-2H3/t19-/m0/s1
4.3 InChlKey
JFUAWXPBHXKZGA-IBGZPJMESA-N
4.4 Canonical SMILES
CC(C)(CC(CC1=CC2=C(N1)C=NC=C2)(C(F)(F)F)O)C3=C(C=CC(=C3)F)O
4.5 lsomeric SMILES
CC(C)(C[C@@](CC1=CC2=C(N1)C=NC=C2)(C(F)(F)F)O)C3=C(C=CC(=C3)F)O
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
