3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.4947 0.9593 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 -1.5529 1.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 -1.7811 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -3.7819 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 1.6288 1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9194 2.5238 -0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7889 0.7238 -0.6638 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8239 0.8664 0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 -1.4130 0.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7385 -1.0255 0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1929 -0.1468 -0.6472 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5600 0.4402 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 -1.1757 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -2.7003 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 0.0863 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 -0.6304 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 0.7555 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 -0.3671 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3813 0.7078 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0353 -1.4620 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 0.9717 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -0.1513 -1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4424 0.5182 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 1.2144 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2921 -0.9554 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 0.3829 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3780 2.0592 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 3.3051 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8462 -0.1500 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 0.5148 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 1.1009 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 -0.6830 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 -2.2354 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 -2.6767 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 -2.8939 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 -2.2963 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 -1.2599 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 1.0807 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 -0.8907 -2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 -4.5910 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 1.3018 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8152 -2.5070 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4327 -0.5100 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0272 -1.6144 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1597 0.3427 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3512 0.1498 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0032 2.5629 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 2.7971 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 1.2114 3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 2.9423 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 3.3804 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 4.3202 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
8 26 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 25 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C20H24O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-18(20(19,25)10-21)13-4-6-15(23)17(8-13)27-2/h3-8,18,21-25H,9-11H2,1-2H3/t18-,19-,20+/m1/s1
4.3 InChlKey
ZTWZAVCISGQPJH-AQNXPRMDSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2(COC(C2(CO)O)C3=CC(=C(C=C3)O)OC)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)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 |
| 川木香 |
Common Vladimiria |
Vladimiria souliei [Syn. Jurinea souliei] |
| 马尾松叶 |
Masson Pine Leaf Equivalent plant: Pinus armandii |
Pinus massoniana |
7. 相关靶点
8. 相关疾病
