3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
5.3286 -3.3012 1.1105 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2246 2.7708 -2.0823 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9298 -4.0159 -0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 2.4091 1.4742 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.5143 -1.4761 -0.0325 N 0 0 2 0 0 0 0 0 0 0 0 0
1.0987 2.4963 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 1.0679 0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 2.2913 -0.7881 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5269 0.9822 0.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8491 2.5530 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1572 2.7596 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6339 1.0518 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8851 3.4341 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 3.3796 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 -0.2721 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1769 2.0138 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8987 -2.6844 -0.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9485 -1.7709 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6514 -3.8099 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -3.2072 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 -2.7679 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 2.0670 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 -4.1633 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 0.3770 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 -0.9659 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 1.0418 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 -1.6444 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4796 0.3634 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 -0.9796 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 2.2558 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 0.9542 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 1.7321 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 3.4582 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9140 3.8284 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 0.7814 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 0.3142 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9703 3.3435 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 4.4008 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 4.3769 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9181 3.1122 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 -0.2535 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 -0.2582 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 0.9382 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 2.1631 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1066 -2.7648 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 -1.7119 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 -1.1087 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1272 -4.1547 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 -4.6755 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 -3.7577 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 -3.2391 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 -2.6794 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 -1.9647 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 3.2233 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 -5.1402 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7188 -4.1199 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0183 -3.3874 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 0.5942 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 -1.4836 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3051 2.1006 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4116 0.8848 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4533 -1.4944 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 22 2 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 54 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 58 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 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
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
26 28 2 0 0 0 0
26 60 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-chlorophenyl)-3-[[(2R,4S,5R)-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
4.2 InChl
InChI=1S/C22H33ClN4OS/c1-28-15-20-6-3-8-26(20)13-17-14-27-9-7-16(17)10-21(27)12-24-22(29)25-19-5-2-4-18(23)11-19/h2,4-5,11,16-17,20-21H,3,6-10,12-15H2,1H3,(H2,24,25,29)/t16-,17-,20+,21+/m0/s1
4.3 InChlKey
UCGACOWBMZSORB-ZCLUNYJNSA-N
4.4 Canonical SMILES
COC[C@H]1CCCN1C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NC4=CC(=CC=C4)Cl
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
