3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
3.7211 1.6471 2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 1.8297 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -1.7855 -0.5702 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3841 -0.7713 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 0.0680 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 0.9973 0.8043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3007 -2.5186 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1257 -1.0172 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 -2.7440 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 2.0417 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 -1.1048 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 -4.0734 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5583 2.9807 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 -0.3338 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 2.1204 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 0.8212 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 -0.7780 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 1.5514 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 -0.0478 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7511 1.1169 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 -0.0951 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 -1.3220 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 0.6466 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5567 -0.5837 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6123 0.3819 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -3.2378 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 -1.8149 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 -3.0619 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2042 -0.3484 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 -2.3027 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 -1.7875 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 -4.6319 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 -4.6364 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 2.0537 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 3.5347 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 2.4338 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 3.7188 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 1.4434 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 2.8629 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 1.2153 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 -1.6841 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 2.4606 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5973 -0.3914 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7543 2.6037 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 20 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1E,3S)-3-ethenyl-6-hydroxy-3,7-dimethylocta-1,7-dienyl]phenol
4.2 InChl
InChI=1S/C18H24O2/c1-5-18(4,13-11-17(20)14(2)3)12-10-15-6-8-16(19)9-7-15/h5-10,12,17,19-20H,1-2,11,13H2,3-4H3/b12-10+/t17?,18-/m0/s1
4.3 InChlKey
GWTVXRIOJRNDCM-UGFQGZRZSA-N
4.4 Canonical SMILES
CC(=C)C(CCC(C)(C=C)C=CC1=CC=C(C=C1)O)O
4.5 lsomeric SMILES
CC(=C)C(CC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)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
