3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-7.7591 1.5263 -1.8639 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.6283 -0.1570 -0.7971 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2506 1.7064 0.2468 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8334 3.5363 0.9002 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 1.6583 0.5775 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 1.8333 2.2076 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5066 -2.2346 -0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 -1.3473 1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 3.0306 1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 -1.7667 1.1732 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 -0.8933 0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -1.4075 0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0358 0.8727 0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9259 0.3096 -1.4510 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 1.8522 -0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3669 1.0137 -1.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8422 -2.6346 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -0.5195 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 -2.3163 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 0.0756 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -2.0725 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9238 -3.3855 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8722 -0.4560 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3724 -3.2701 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9604 -0.9807 -2.1102 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8546 -2.0903 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 -1.0922 -2.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 0.8957 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0453 -0.9498 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2893 1.2605 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3439 0.3857 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 1.7314 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5595 0.5769 -1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7095 0.8508 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 2.2627 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7098 2.1952 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 -3.6804 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 -2.5069 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3973 0.2062 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 -0.7551 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 -2.9444 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5262 -2.5904 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 0.9717 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 0.3802 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 -3.6364 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 -4.1741 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -4.2210 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 -3.0566 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 -1.1122 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 -1.8754 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1797 -3.0414 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7786 0.5976 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1321 -1.0197 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3272 -0.2882 -3.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -2.0474 -3.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8004 -1.7221 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 2.3315 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 -0.0527 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 2.1900 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 36 1 0 0 0 0
5 36 1 0 0 0 0
6 36 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 21 2 0 0 0 0
9 35 2 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 23 2 0 0 0 0
12 29 1 0 0 0 0
13 23 1 0 0 0 0
13 30 2 0 0 0 0
14 25 1 0 0 0 0
14 28 1 0 0 0 0
14 52 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 59 1 0 0 0 0
16 33 2 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
4.2 InChl
InChI=1S/C20H23F6N7O3/c1-12(30-14-10-29-31-17(35)16(14)20(24,25)26)11-36-7-2-15(34)32-3-5-33(6-4-32)18-27-8-13(9-28-18)19(21,22)23/h8-10,12H,2-7,11H2,1H3,(H2,30,31,35)/t12-/m0/s1
4.3 InChlKey
UQZCQKXJAXKZQH-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(COCCC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
4.5 lsomeric SMILES
C[C@@H](COCCC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
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
