3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.9374 1.1395 0.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 -3.3260 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3907 2.0922 -1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2887 2.0019 0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1853 0.5024 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 0.0923 -0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 -1.0798 -0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4689 -0.5167 -0.4286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6113 -0.1296 0.6697 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1851 0.9767 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4108 -0.9617 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 -2.5490 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0964 0.0413 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -0.6780 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 0.9974 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -0.7567 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4080 0.5417 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5958 -1.6388 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 1.1550 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 -0.5992 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7409 0.8049 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8430 0.3567 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9285 -1.3757 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 -0.1539 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1869 3.0630 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 -0.9453 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 -0.7651 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4256 -0.4562 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 1.3594 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 1.6016 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 -0.4902 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 -2.0392 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 -2.7786 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -2.8615 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8827 1.6212 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -1.5049 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 -3.1503 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8322 1.2859 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1593 -2.5927 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -1.2276 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5090 -2.1309 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3633 2.0638 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6523 -0.1325 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1690 -0.6818 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6920 2.7960 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1368 3.3023 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6743 3.9465 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 19 1 0 0 0 0
3 42 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1
4.3 InChlKey
SNZZAHRDXCGWEM-CKFHNAJUSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)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 |
| 浆果紫杉 |
Common Yew |
Taxus baccata |
| 云南红豆杉 |
Yunnan Yew |
Taxus yunnanensis |
7. 相关靶点
8. 相关疾病
