3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
3.6175 2.2127 -0.1262 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2342 1.0810 0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7181 -1.5328 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7907 -1.0917 0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 1.1432 -0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 -1.3638 -0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0241 -2.2921 -0.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7797 -0.1805 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 0.6397 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 -2.3849 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9538 0.5574 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 1.9640 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 0.3541 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3704 0.2211 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 1.3590 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7636 -2.4430 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9865 2.9585 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 2.6268 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 -0.8927 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5873 -0.0771 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7689 -1.1174 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0229 -0.2256 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8403 0.5783 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6295 -1.1734 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2201 0.4124 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7285 -0.5638 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2049 -0.7695 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 -3.1164 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -2.1504 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4174 -3.4189 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8927 -2.0400 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7925 -1.2304 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 -1.5996 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2066 -3.3625 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7117 -2.4929 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 3.9786 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0811 3.4095 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2252 -1.7083 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 -2.0827 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4196 1.3364 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 -1.8309 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8682 1.0330 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5999 -1.0475 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4561 -1.5700 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7004 0.1457 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 15 1 0 0 0 0
5 20 2 0 0 0 0
6 24 1 0 0 0 0
6 26 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
15 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
4.2 InChl
InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
4.3 InChlKey
CMWRPDHVGMHLSZ-GFCCVEGCSA-N
4.4 Canonical SMILES
CC1CNC2=C(C(=O)N1)SC3=C2C4=C(C=C3)N=C(C=C4)C5=CN=C(C=C5)C
4.5 lsomeric SMILES
C[C@@H]1CNC2=C(C(=O)N1)SC3=C2C4=C(C=C3)N=C(C=C4)C5=CN=C(C=C5)C
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
