3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
1.7122 1.8202 2.1726 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9267 -0.4815 -0.2440 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0962 -0.8536 2.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 0.9181 -0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 0.6191 0.6855 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 1.9893 -1.0223 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 -2.1407 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -0.9360 0.6626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 -3.4279 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 -2.3857 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9583 -1.9189 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 0.4425 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 1.1250 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6007 0.7465 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6153 1.7185 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 1.0181 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 0.1010 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2239 1.2992 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 0.6375 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 -0.2794 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 -0.0112 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3576 -1.1964 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 -4.3029 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -3.6232 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -3.3566 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 -3.2515 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 -2.5778 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0564 -1.5227 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 -1.7126 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 -2.8620 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 -1.2248 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 2.1055 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0261 -0.5763 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 2.0743 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 -0.1154 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 1.2909 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 0.8455 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 -0.7845 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 18 2 0 0 0 0
6 15 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
4.2 InChl
InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
4.3 InChlKey
FBOUIAKEJMZPQG-AWNIVKPZSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
4.5 lsomeric SMILES
CC(C)(C)C(/C(=C\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O
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
