3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
2.2556 1.6364 -1.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -1.7193 -1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1482 -2.4972 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 2.4881 -0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4539 -1.4701 1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 1.5839 1.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5635 1.8822 0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6861 -0.5461 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0046 -0.0523 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 -0.4207 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 0.3791 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 0.4485 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2777 -0.4869 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 -1.6355 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2136 1.6339 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 0.1028 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3903 -0.0872 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3880 -1.1121 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4146 1.1730 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 -1.9811 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 2.0335 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5110 1.0105 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5297 -0.9860 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 0.9050 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -2.4940 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4210 -1.0795 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 1.2912 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 0.7663 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2131 -0.8651 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 -2.9270 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 3.0148 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 2.1505 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -2.0547 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3354 -3.2820 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 3.3095 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7639 1.8504 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4783 0.1058 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5845 0.6781 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 -2.9528 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3686 -2.7684 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 -2.8838 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 -0.0010 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3805 -1.3426 3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6268 -1.6182 3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3790 0.2153 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4287 1.6265 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 1.8282 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
6 19 1 0 0 0 0
6 27 1 0 0 0 0
7 22 2 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone
4.2 InChl
InChI=1S/C19H20O8/c1-8(20)16-14(26-3)6-12(22)10(18(16)24)5-11-13(23)7-15(27-4)17(9(2)21)19(11)25/h6-7,22-25H,5H2,1-4H3
4.3 InChlKey
SLIVGKVXFMMUFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2O)OC)C(=O)C)O)O)OC
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 |
| 红豆杉 |
Chinese Yew |
Taxus chinensis |
| 浆果紫杉 |
Common Yew |
Taxus baccata |
7. 相关靶点
8. 相关疾病
