3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
1.6012 -0.8815 0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 3.0309 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3889 0.9076 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3581 -3.3560 1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 0.1219 -0.4142 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3109 -0.2844 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 0.3505 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 -0.4180 -2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -1.1948 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 1.6128 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 -1.3706 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 -0.7252 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -0.5394 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 2.7694 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 1.7987 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 0.7225 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7496 -1.7316 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 -2.1061 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 -1.7026 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 -2.4556 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 -2.6460 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 3.5183 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 -2.4592 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 4.6157 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2568 -2.6451 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9212 5.3143 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6452 5.2394 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8268 -3.4136 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2903 -2.0721 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 1.0227 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 0.4350 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -1.2533 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2623 0.5766 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -0.9142 -3.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -1.7177 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 2.4454 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 3.4572 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -1.5928 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 -2.2498 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 -2.4104 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 -1.3857 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3708 -2.8702 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 3.1207 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 -2.9093 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 3.7259 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 1.8420 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 4.8229 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 5.3146 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5726 6.3506 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 4.7228 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2877 6.2745 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7308 5.2482 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7743 -3.3879 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0372 -3.8257 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4368 -4.2486 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4516 -2.7633 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9234 -1.3390 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0659 -1.5596 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -2.8805 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 16 1 0 0 0 0
3 46 1 0 0 0 0
4 21 1 0 0 0 0
4 53 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 22 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol
4.2 InChl
InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1
4.3 InChlKey
QXHVECWDOBLWPW-QFIPXVFZSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)C2CCC3=C(O2)C=C(C=C3)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CCC3=C(O2)C=C(C=C3)O)C
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 |
| 构树白皮 |
Common Papermulberry Bast |
Broussonetia papyrifera |
7. 相关靶点
8. 相关疾病
