3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
6.7919 -1.4087 3.5948 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 -1.3581 1.8278 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0335 2.6855 -0.2496 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3598 1.0779 -1.6809 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 0.5630 -1.5933 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8871 -1.4393 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 -0.9501 -1.1413 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -0.0507 -0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 -1.3404 0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 2.0891 0.4367 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0952 -0.2319 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 0.3851 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 -1.6138 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 0.4017 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -1.5376 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2947 -0.3017 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4111 0.5063 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 1.7901 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5166 1.5139 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -0.9277 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3764 0.2304 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 -0.7993 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9576 -0.7646 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 -1.7925 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 0.3237 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 -3.2010 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 0.7770 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 0.2235 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4804 -1.2303 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2004 1.0712 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6643 2.8821 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9390 2.4272 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 -0.1820 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 1.4114 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 -2.3297 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5267 -2.0217 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 0.8133 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 1.0866 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 -0.9664 -2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 -2.5593 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 2.4379 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 2.3097 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 -1.8697 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 -0.1327 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3270 0.7406 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8029 1.3275 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3124 -3.7029 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0998 -3.7562 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 -3.2674 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0644 -1.8139 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1462 -1.6016 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1967 0.7171 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4091 3.9309 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7073 3.1066 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0365 -2.3948 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 29 1 0 0 0 0
6 55 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 24 2 0 0 0 0
10 27 1 0 0 0 0
10 31 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]methanol
4.2 InChl
InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
4.3 InChlKey
NKQHBJNRBKHUQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO
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
