3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 0 0 0 0 0 0999 V2000
5.5607 -1.3938 -0.5362 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3761 0.2698 -0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9192 0.0439 1.5967 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 1.2342 -2.2005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7631 2.6112 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4095 -2.4014 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 1.1781 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 -1.2133 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 0.0795 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 2.9742 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 3.6206 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8430 2.7963 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 -3.7296 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 -2.5411 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0831 -2.3751 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 0.9840 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 -1.4073 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 -0.3087 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0881 -0.5118 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1144 -0.0853 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5082 -0.4666 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 0.6422 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 2.4527 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 2.7379 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6413 4.0457 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1551 3.5728 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 3.5099 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 4.6467 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 2.4976 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7585 2.2286 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 3.8494 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 -3.8651 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 -3.8060 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 -4.5931 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -1.7160 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -2.5576 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 -3.4682 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 -1.6242 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 -2.1858 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 -3.3404 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 1.7965 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -2.3839 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4619 0.4091 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3013 -1.1117 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 0.6247 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8509 -0.1444 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 9 1 0 0 0 0
2 43 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
3 46 1 0 0 0 0
4 22 3 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 17 2 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
4.2 InChl
InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+
4.3 InChlKey
XRZYELWZLNAXGE-KPKJPENVSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)C(=S)N
4.5 lsomeric SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C(\C#N)/C(=S)N
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
