3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
3.1302 1.6242 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0766 -0.0640 -2.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4385 -1.0030 0.2569 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3497 0.1701 -0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 -0.0818 -0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4820 -0.4871 0.4568 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3528 -1.4400 -0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 -1.4044 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2656 -0.1503 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 -0.2373 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 0.9922 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9577 0.5064 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7844 -1.8418 2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 -2.6217 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8806 -0.9660 -2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6510 0.4728 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 1.4125 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9170 2.4524 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 2.1962 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8511 0.9169 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2470 0.5604 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 0.0817 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0289 0.6992 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 -0.1191 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 -0.2581 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 0.3596 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3442 -0.4697 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3082 0.1245 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0447 -1.4248 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 -0.6001 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 0.4821 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 1.7500 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 1.5267 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -0.1528 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0835 -0.5313 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3029 -1.0246 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 -2.1658 3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4866 -2.6800 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 -3.0318 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0155 -2.3821 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 -3.4246 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8605 -1.3513 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9490 -0.3492 -3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5552 -1.8192 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9995 1.0798 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6205 1.1285 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4077 -0.2979 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 3.4417 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 2.9910 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6029 1.0620 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 -0.6250 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9575 0.4667 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 -0.4079 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2832 0.9138 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6638 -2.1157 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4048 -0.3036 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 17 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 56 1 0 0 0 0
7 29 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
4.2 InChl
InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)
4.3 InChlKey
STWTUEAWRAIWJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(CC(N1)(C)C)OC2=NN=C(C=C2)C3=C(C=C(C=C3)C4=CNN=C4)O)C
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
