3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-6.3106 1.3759 0.1322 S 0 0 1 0 0 0 0 0 0 0 0 0
-6.5715 2.2514 -1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 0.3117 0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 -1.4011 -1.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -0.9332 -1.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 0.8352 0.5596 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8957 -1.5708 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3884 -1.2557 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 -0.3190 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9780 -0.2582 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3954 -2.3801 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 -2.4738 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 0.9798 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 -0.4715 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 2.0658 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 0.6112 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 1.8830 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 0.4086 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 0.2384 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 0.0359 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8991 -0.3435 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -1.0967 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 0.6175 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3333 -0.5505 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4339 0.2053 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9874 1.2343 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5069 -0.8767 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9741 -2.1834 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7836 -0.5145 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0629 -0.1974 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 -1.7539 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 -2.7985 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0607 -3.2263 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0714 -1.9380 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 -2.8481 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 -3.3497 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 -1.4613 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 3.0742 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 2.7426 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 -1.8802 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9150 1.2742 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7172 -0.8009 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8302 0.3853 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6949 2.2443 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5837 1.0774 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0787 1.1808 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 24 2 0 0 0 0
5 20 1 0 0 0 0
5 22 2 0 0 0 0
6 20 2 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 39 1 0 0 0 0
18 19 3 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C20H20N2O3S/c1-4-25-19(23)15-12-21-18(22-13-15)8-6-14-5-7-17-16(11-14)20(2,3)9-10-26(17)24/h5,7,11-13H,4,9-10H2,1-3H3
4.3 InChlKey
LLMDAYVUHYVJSS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN=C(N=C1)C#CC2=CC3=C(C=C2)S(=O)CCC3(C)C
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
