3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
3.9398 2.9039 0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9398 2.9039 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6862 -1.6066 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 -1.6066 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 -0.4135 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 -0.4135 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 -2.6642 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 -2.6639 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 0.5578 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 0.5579 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -0.3072 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 -0.3072 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 1.6802 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3729 1.6803 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1164 0.8153 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1164 0.8152 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 1.8090 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 1.8090 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 -2.7751 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 -2.7746 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 -3.5594 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 -3.5591 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9643 0.4684 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 0.4685 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 -1.0745 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2882 -1.0745 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 2.4471 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 2.4472 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 0.9100 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7191 0.9098 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 -3.6154 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 -2.9804 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 -1.8885 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6059 -2.9796 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2630 -1.8880 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 -3.6151 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 3.4869 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 3.4870 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 37 1 0 0 0 0
2 18 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
4.2 InChl
InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+
4.3 InChlKey
NFDFQCUYFHCNBW-SCGPFSFSSA-N
4.4 Canonical SMILES
CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)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
