3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-1.3911 2.3663 0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 1.9726 -1.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5088 -1.9868 0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5999 -1.8036 0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 1.1471 -0.1101 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5638 0.3269 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0188 0.3973 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 1.1067 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 0.9874 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 0.2709 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 0.9298 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 0.2824 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0703 0.2011 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5318 -0.5152 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7603 0.3174 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 0.5367 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 -0.8081 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6883 -1.2775 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9169 -0.4448 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3808 -1.2423 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9876 -0.1367 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7119 -1.4816 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4429 -1.1459 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 1.4191 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 0.0478 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4951 -0.6063 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 0.4111 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 -0.6426 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7340 1.4231 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 2.0297 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 -0.7613 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6510 0.2420 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8643 1.9696 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 0.9977 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4825 2.1416 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9998 -0.5522 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4075 0.9333 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4557 1.3199 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 -1.0798 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 -1.8973 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4469 -0.4092 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5525 0.1288 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0554 -2.2663 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8571 -1.8420 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7628 -2.4680 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 9 2 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 23 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m1/s1
4.3 InChlKey
ZBFSUZGUYFFWGY-GOSISDBHSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(CC(=O)CCC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CC[C@H](CC(=O)CCC2=CC=C(C=C2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红花皮 |
Japanese White Birch Bark |
Betula platyphylla |
| 桦木皮 |
Asian White Birch Bark Equivalent plant: Betula pl |
Betula platyphylla var. japonica |
7. 相关靶点
8. 相关疾病
