3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-1.2556 1.8829 -0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7353 0.1706 0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 -1.9175 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4262 -2.1332 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 -3.3077 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2088 2.8713 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 0.3034 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 0.7228 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4133 0.6437 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 -0.8525 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8091 0.0784 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 0.0427 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5140 -0.1722 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1089 -1.2817 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3591 -1.3280 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 -1.6683 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 -1.9795 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5649 -1.3173 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 1.1541 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5746 2.1586 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 1.1668 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 2.6718 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 2.0905 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 1.5434 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0416 -1.1677 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 0.6237 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 0.5474 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9685 -2.5685 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 -1.8552 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1210 1.8316 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4129 2.8298 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 0.5351 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 3.7302 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3789 -0.5041 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 -1.2784 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1306 -2.8844 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6763 -3.6010 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
6 23 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 18 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-2-(3,4-dihydroxyphenyl)ethenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C17H14O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-10,18-21H/b6-3+,8-7-
4.3 InChlKey
GFZFUVWXGQWUGX-DGEKEWMVSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)OC=CC2=CC(=C(C=C2)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)O/C=C\C2=CC(=C(C=C2)O)O)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
