3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-2.2130 -2.0044 0.4928 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 2.7250 -0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6037 -0.3208 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 -0.4525 -0.2524 N 0 0 1 0 0 0 0 0 0 0 0 0
0.4464 1.3439 -0.3121 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2446 -0.9663 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 0.3307 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1935 1.3840 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5918 0.9283 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 -0.9656 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 -1.4202 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 0.4554 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -0.7425 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2673 -0.8093 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 1.6221 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 0.0824 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 -0.0235 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2359 1.0792 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 -1.2260 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6271 0.9795 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 -1.3258 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2431 -0.2231 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4402 2.1706 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1088 -2.6213 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 2.3109 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 1.6006 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6619 1.0035 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3300 1.6227 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0800 -2.3987 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1925 -1.5330 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9529 -0.1364 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4945 -0.7635 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4855 -1.8220 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 2.1158 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 2.0159 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -2.0864 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8136 3.0395 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1107 2.4556 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0353 1.9503 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3633 -3.3832 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6988 -3.0161 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 -2.4951 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 -1.2075 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 15 2 0 0 0 0
3 22 1 0 0 0 0
3 43 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 13 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
4.2 InChl
InChI=1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23)
4.3 InChlKey
PXJZRFLBUBYEPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)C)C2=NC3=C(C4=C(S3)CN(CC4)C)C(=O)N2
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
