3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.8740 2.5865 -3.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7650 1.4952 -1.7573 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.6598 1.1526 0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 -1.0618 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -1.8060 -0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9158 -0.3759 0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7631 -2.9456 -0.3252 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 1.0634 -0.7394 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.9120 1.2492 -0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0800 1.6074 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 2.8032 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3244 2.2698 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 2.5760 2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7550 2.2352 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 0.1436 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 1.6145 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3149 0.4680 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5591 -0.5278 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3157 -2.0473 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4674 -3.3840 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 -4.1310 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -3.8800 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 0.8791 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 -4.4606 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 0.7261 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7600 1.1935 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7501 0.1179 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1321 -0.0184 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8102 0.4574 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 0.2729 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9904 1.7974 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 0.7417 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6048 2.9546 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7000 3.7151 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 3.1552 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 2.0417 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 3.4606 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6166 1.7390 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 3.1663 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 2.5387 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 0.7478 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 1.3081 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 1.4874 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3898 2.1672 -4.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -1.2017 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 -3.5533 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5378 -5.0681 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 -4.8883 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2467 1.6434 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 1.2477 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6657 -3.5486 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 -5.0263 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 -5.0626 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 1.6760 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 -0.2543 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6786 -0.4921 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8805 0.3893 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 44 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 15 2 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 22 2 0 0 0 0
8 26 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 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 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
M CHG 2 2 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
4.2 InChl
InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
4.3 InChlKey
PIMQWRZWLQKKBJ-SFHVURJKSA-N
4.4 Canonical SMILES
CCC1=C2N=C(C=C(N2N=C1)NCC3=C[N+](=CC=C3)[O-])N4CCCCC4CCO
4.5 lsomeric SMILES
CCC1=C2N=C(C=C(N2N=C1)NCC3=C[N+](=CC=C3)[O-])N4CCCC[C@H]4CCO
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
