3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-1.3965 1.0071 2.6012 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 -0.7328 0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 0.2117 1.8891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 1.3711 0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2233 0.7085 0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 -2.0216 -1.4687 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 0.9886 0.6767 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8929 2.0460 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7560 2.6861 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 3.1528 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 2.0128 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1942 -0.4336 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3735 1.0326 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 0.0718 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3633 -1.4249 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3775 -0.7801 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0358 0.3292 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 -1.3633 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 1.0388 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7857 -1.6797 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 0.5884 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7056 -2.7142 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 -2.4038 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 2.4071 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8660 -2.9586 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 -3.0126 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5045 1.4903 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -3.7340 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 3.3062 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3017 -4.0380 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2926 2.8480 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 0.9756 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 2.8567 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9025 1.6359 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4371 3.5421 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0612 1.9843 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2371 3.5652 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 3.9621 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 1.2525 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 2.4304 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5399 0.2270 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3259 0.6917 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 -1.2110 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2645 -0.0699 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -3.5027 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -2.1831 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9699 2.7809 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 -3.9476 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 -3.2577 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5008 1.1401 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2824 -4.5324 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8546 4.3638 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6268 -5.0734 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1193 3.5480 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 22 2 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
19 21 1 0 0 0 0
19 24 2 0 0 0 0
20 26 2 0 0 0 0
21 27 2 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
23 46 1 0 0 0 0
24 29 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-2-pyridin-3-ylpiperidine-1-carbothioyl]-9H-xanthene-9-carboxamide
4.2 InChl
InChI=1S/C25H23N3O2S/c29-24(23-18-9-1-3-12-21(18)30-22-13-4-2-10-19(22)23)27-25(31)28-15-6-5-11-20(28)17-8-7-14-26-16-17/h1-4,7-10,12-14,16,20,23H,5-6,11,15H2,(H,27,29,31)/t20-/m0/s1
4.3 InChlKey
QYTQRAJOSCRZSY-FQEVSTJZSA-N
4.4 Canonical SMILES
C1CCN([C@@H](C1)C2=CN=CC=C2)C(=S)NC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35
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
