3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
0.9614 1.2395 1.5560 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3310 3.3093 -0.3558 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 2.9321 0.7386 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1279 2.6984 -1.4171 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 -3.1014 -0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4803 1.3270 0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -0.8758 0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8815 -0.9870 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0999 -0.4819 0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8667 1.3679 -1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5831 -1.2944 0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4667 0.4322 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 -2.2907 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 -3.4023 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -2.9674 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0183 -4.2327 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -2.2279 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -0.1734 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 -0.2746 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2618 -0.6188 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 1.0427 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -0.9879 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5478 0.4648 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 0.7099 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2617 -1.5744 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6611 1.3094 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0669 -0.2975 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 1.5987 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 0.8017 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3630 2.1753 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7883 0.6294 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 1.0376 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9150 0.0078 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3994 2.4624 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3226 0.2420 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 -3.1475 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 -3.8685 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4930 -3.1105 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 -2.5378 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 -4.6858 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3102 -5.0064 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0390 1.6467 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 -2.0123 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2387 -0.2398 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 1.4947 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3989 0.6509 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2500 1.9620 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 -0.7954 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7613 -1.0798 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0634 -2.6259 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 2.6199 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2059 2.6928 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6832 2.9502 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0787 1.3272 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2156 0.0285 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3200 1.9775 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 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 17 2 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 22 1 0 0 0 0
9 29 2 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 56 1 0 0 0 0
11 25 2 0 0 0 0
11 33 1 0 0 0 0
12 35 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 28 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 32 1 0 0 0 0
24 45 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[8-oxo-5-(6-piperidin-4-yloxypyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
4.2 InChl
InChI=1S/C23H21F3N6O2S/c24-23(25,26)17-10-15(13-29-18(17)11-27)31-20(33)22(6-1-7-22)32(21(31)35)14-2-3-19(30-12-14)34-16-4-8-28-9-5-16/h2-3,10,12-13,16,28H,1,4-9H2
4.3 InChlKey
OUEHJEYKNYQVRC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(C1)C(=O)N(C(=S)N2C3=CN=C(C=C3)OC4CCNCC4)C5=CC(=C(N=C5)C#N)C(F)(F)F
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
