3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-4.7838 1.6391 -1.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 -3.0184 -0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2281 -0.1451 0.8462 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -0.1938 -0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 2.1748 -0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -3.3722 1.1146 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 -0.0883 -0.9767 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9789 0.8523 1.3016 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7076 0.9035 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0745 -1.2900 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 0.6235 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5976 0.7108 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 1.6539 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -1.4662 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5155 -0.5267 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 -0.4757 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 -0.1529 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 1.0262 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -1.3387 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5557 0.9229 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 2.3945 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -1.2978 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3972 -2.6128 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 3.0769 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 -0.2285 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 1.3846 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 -2.2709 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 1.6106 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 0.1989 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 1.6861 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 2.6508 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 1.8264 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1928 -2.0951 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 -2.0087 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 -0.3815 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -1.1264 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 -1.0104 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0411 -0.3574 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -0.9342 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 2.5059 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 2.8446 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 -2.2076 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 2.3978 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 4.1227 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 -3.0599 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 -4.2699 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 40 1 0 0 0 0
2 23 2 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 20 2 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
5 43 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
4.2 InChl
InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9?,10-,11+,14?,18?
4.3 InChlKey
DREIJXJRTLTGJC-JQCLMNFQSA-N
4.4 Canonical SMILES
C1C2CC3CC(C2)(CC1C3NC4=C5C=CNC5=NC=C4C(=O)N)O
4.5 lsomeric SMILES
C1[C@@H]2CC3(C[C@@H](C2NC4=C5C=CNC5=NC=C4C(=O)N)CC1C3)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
