3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
-5.9748 -1.3924 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8329 -0.0006 1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 0.4327 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 0.2307 -0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 2.5662 -0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 3.1589 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 -0.2673 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 -1.2131 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7292 2.8394 0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 -0.3254 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 2.0331 -0.9349 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2217 0.9054 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5511 -0.7717 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 0.6788 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 -0.9689 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 3.3031 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 2.1055 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.8281 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9711 3.7076 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 3.8094 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2407 -1.8856 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9033 -0.6690 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3140 2.2218 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 0.8976 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1903 0.6251 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 -0.7310 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 1.5664 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5318 -1.6060 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 -2.5594 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6740 1.3476 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 -3.4005 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -3.0634 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6853 -4.7455 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 -4.4083 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -5.2494 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7652 1.9167 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1497 1.7704 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9791 1.1566 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8318 -1.7083 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 -0.0222 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 1.6041 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9665 -0.1008 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2925 -1.7997 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4417 -1.2228 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 3.1817 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 4.1201 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 1.1284 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3602 2.8144 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 4.6709 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 2.9767 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6693 4.6510 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 4.0088 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0647 -2.6537 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7936 -2.3229 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2875 -0.0044 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7072 -0.9064 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9107 -1.6896 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3417 -2.6152 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3331 -1.2163 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0385 0.9350 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1957 2.2956 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9384 0.6783 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 -3.0251 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 -2.4230 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9598 -5.3998 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -4.8009 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 -6.2965 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 18 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 24 2 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 27 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 35 2 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
4.2 InChl
InChI=1S/C26H32N6O3/c1-18-22-19(2)32(21-8-4-3-5-9-21)29-23(22)24(28-27-18)31-12-6-7-20(17-31)25(33)30-13-10-26(11-14-30)34-15-16-35-26/h3-5,8-9,20H,6-7,10-17H2,1-2H3/t20-/m0/s1
4.3 InChlKey
VGALSVULLBOAPL-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1=C2C(=NN=C(C2=NN1C3=CC=CC=C3)N4CCC[C@@H](C4)C(=O)N5CCC6(CC5)OCCO6)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
