3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
3.7113 -0.0269 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4063 0.0921 -1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1784 -0.0027 0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -0.0893 2.5478 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 2.4991 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 -2.5229 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 1.2045 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -1.2114 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 -0.0115 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 1.2208 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3303 -1.1951 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 0.0210 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8822 3.3287 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 3.3465 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 -3.3453 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 -3.3640 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7557 0.0381 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 0.0190 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 0.0396 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 -0.0402 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 2.3350 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 -2.3604 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 2.1643 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 -2.1259 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 3.6533 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 4.2267 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 2.7473 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 2.7786 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 4.2458 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 3.6699 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -3.6487 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9759 -4.2554 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8018 -2.7676 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 -2.7997 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -4.2745 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 -3.6679 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 0.0762 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1683 0.6107 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0136 -0.0455 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1517 0.0080 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 38 1 0 0 0 0
2 19 2 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
4 20 3 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 17 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C16H20N2O2/c1-9(2)13-6-11(5-12(8-17)16(18)20)7-14(10(3)4)15(13)19/h5-7,9-10,19H,1-4H3,(H2,18,20)/b12-5+
4.3 InChlKey
HMLQHJRJKQDTKW-LFYBBSHMSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=CC(=C1O)C(C)C)C=C(C#N)C(=O)N
4.5 lsomeric SMILES
CC(C)C1=CC(=CC(=C1O)C(C)C)/C=C(\C#N)/C(=O)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
