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
-1.0453 3.3063 1.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 4.5754 -0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -2.4647 -0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 -3.3840 1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -1.5791 -2.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 -2.1199 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 2.1329 -0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0074 2.7376 -0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4108 0.7701 0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9373 1.7637 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -0.0798 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 0.3959 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 3.1028 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 4.1015 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -0.0099 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 -1.3524 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0685 -0.4256 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 -0.4442 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 -0.2745 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 -2.1535 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 -1.6933 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 -1.1556 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 -0.9858 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -1.4262 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 -3.3375 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7380 1.9774 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 2.8616 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 0.9953 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 2.1569 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 1.6625 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 2.6803 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 4.0629 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 4.8433 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 4.0312 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1096 -1.7297 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9121 -0.0666 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2373 -0.2424 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 0.0634 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 3.9079 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 5.4359 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4540 -1.1897 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 -3.7857 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 -1.3012 -3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 -2.7600 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3945 -4.0378 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1668 -3.9084 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6674 -2.2122 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 39 1 0 0 0 0
2 14 1 0 0 0 0
2 40 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 42 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 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1
4.3 InChlKey
GQLVRVYXAHDDLB-PJFSTRORSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)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 |
| 云南红豆杉 |
Yunnan Yew |
Taxus yunnanensis |
| 紫杉 |
Japanese Yew |
Taxus cuspidata |
7. 相关靶点
8. 相关疾病
