3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-5.4685 0.8086 1.2489 S 0 0 0 0 0 0 0 0 0 0 0 0
10.1803 1.7591 0.0403 F 0 0 0 0 0 0 0 0 0 0 0 0
9.4019 0.0191 -1.0164 F 0 0 0 0 0 0 0 0 0 0 0 0
9.3884 0.0671 1.1629 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 -0.6226 -0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4214 0.8928 0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1990 -0.2918 0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7284 1.2069 2.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 -2.6381 -0.0390 N 0 0 3 0 0 0 0 0 0 0 0 0
0.2815 -1.6166 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -0.5739 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 0.5458 1.0468 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 0.5306 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3499 3.6292 -1.3173 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5795 4.3904 -0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 -3.7112 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 -4.5110 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 -4.3662 0.8525 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7822 -2.9082 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0808 -3.1863 -2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -4.6265 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 -4.6857 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -1.4822 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 -0.2628 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 0.8933 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 -0.4709 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 -0.1501 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 0.7959 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8134 1.4564 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 -1.7377 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7477 0.3411 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 0.0385 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 -1.3690 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2073 0.8205 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6503 2.3754 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6569 2.3008 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7121 2.2429 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 3.5380 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4616 2.3348 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3132 4.0139 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9670 4.2099 -2.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1008 -5.5594 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 -4.0666 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -5.0242 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 -2.2745 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3163 -2.7706 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 -4.0116 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 -2.5886 -2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 -2.5469 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -4.9793 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 -5.5026 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 -4.0954 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 -4.0542 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5647 -4.5274 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8274 -5.7303 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4128 1.8762 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 1.7143 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1706 0.9430 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6304 -2.7159 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8690 -0.2626 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8763 -0.3114 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -2.0385 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6757 2.8758 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4196 3.1557 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7345 1.8083 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7444 1.6792 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6831 2.8014 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4275 3.0779 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0494 1.6062 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 3.4568 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 5.0754 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7962 3.8887 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6196 5.0241 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1770 4.5870 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5515 3.4478 -3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 12 1 0 0 0 0
1 37 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
5 27 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 23 1 0 0 0 0
10 26 2 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 30 1 0 0 0 0
12 27 1 0 0 0 0
12 58 1 0 0 0 0
13 32 2 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 41 1 0 0 0 0
15 38 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 22 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 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
29 36 1 0 0 0 0
30 33 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
33 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1
4.3 InChlKey
MVRHVFSOIWFBTE-INIZCTEOSA-N
4.4 Canonical SMILES
CC1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C4=CN(N=C4C)C)(C)C
4.5 lsomeric SMILES
C[C@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C4=CN(N=C4C)C)(C)C
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
