3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
3.0043 3.1610 -0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 0.8987 1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 -0.5512 -0.5786 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6928 0.0324 -0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 0.7561 0.5522 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 -0.2162 -0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 -0.9861 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 0.8895 -0.8613 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7070 -0.1930 -1.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6172 -0.9325 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 1.0878 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3976 -0.6879 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -2.4992 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 -1.5936 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 -2.7611 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 1.8200 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6314 -0.2149 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8727 -1.6704 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5116 -0.9597 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 -0.4364 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8621 0.0116 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 0.2209 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2086 0.7397 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2161 4.0843 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 -0.5330 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 1.1420 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -0.7928 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -0.6159 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 -2.0112 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 1.1821 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 1.9879 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4650 -0.9682 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 0.3606 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 -2.8748 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 -3.0145 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7102 -1.0528 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1683 -1.9363 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8346 -3.7251 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4175 -2.7845 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 1.6268 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 1.6894 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1190 0.4788 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 -2.3805 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5090 -1.9623 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5779 -0.7755 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1450 -1.1876 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 -1.0342 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 1.2633 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 -0.7727 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0996 5.0963 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 3.9325 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 3.9808 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 22 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 23 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 49 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
23 48 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[(3S,5S)-1-cyclopentyl-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C18H28N4O2/c1-24-12-17-8-16(11-21(17)15-4-2-3-5-15)22-10-14(9-19-22)20-18(23)13-6-7-13/h9-10,13,15-17H,2-8,11-12H2,1H3,(H,20,23)/t16-,17-/m0/s1
4.3 InChlKey
AKSAVGLKCODENX-IRXDYDNUSA-N
4.4 Canonical SMILES
COC[C@@H]1C[C@@H](CN1C2CCCC2)N3C=C(C=N3)NC(=O)C4CC4
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
