3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-1.3575 3.5140 -0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 2.6550 -1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7634 -4.0545 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 2.8007 0.7317 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5219 1.3535 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 2.9064 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 1.2787 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 2.2617 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 1.0883 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 -0.1469 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 0.5025 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8756 -0.6721 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4661 -0.7323 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 -0.8479 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 4.8757 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -2.0507 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3611 -2.1665 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1571 -0.4476 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 -1.9528 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 -2.7681 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9374 -1.5324 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1342 -3.0376 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 -2.8273 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 3.2606 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 0.7956 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9875 0.8603 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 3.9334 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6787 2.3982 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 1.7623 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 1.8383 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 1.4367 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5255 0.3160 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 1.2821 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 0.1949 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 -0.1828 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -0.3885 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 5.0043 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 5.4282 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 5.3126 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 -2.5139 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 -2.7144 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5630 0.5575 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 -2.1259 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9430 -1.3687 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -4.0460 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0336 -3.6720 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 -4.3966 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 15 1 0 0 0 0
2 8 2 0 0 0 0
3 20 1 0 0 0 0
3 47 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one
4.2 InChl
InChI=1S/C20H24O3/c1-23-20(14-10-17-7-11-18(21)12-8-17)15-19(22)13-9-16-5-3-2-4-6-16/h2-8,11-12,20-21H,9-10,13-15H2,1H3
4.3 InChlKey
XXVCRBHITJEJAY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(CCC1=CC=C(C=C1)O)CC(=O)CCC2=CC=CC=C2
4.5 lsomeric SMILES
-
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 |
| 高良姜 |
Alpiniae Officirum Rhizome |
- |
7. 相关靶点
8. 相关疾病
