3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.2384 -1.9143 -1.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 1.5166 -1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -0.9282 -1.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1102 -1.4289 0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7192 -1.5661 0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2396 0.6752 -0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8638 0.9621 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 0.0191 -0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5879 0.3281 -0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9138 -1.4932 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 0.6942 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 0.4117 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1208 -0.8730 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 0.6855 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 0.5548 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 -0.3773 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 1.7414 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5572 -0.5823 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3234 1.8223 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 -0.3847 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9400 -0.4494 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1111 1.7341 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 1.9551 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9086 0.6709 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 0.8192 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 -2.4675 1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9796 -2.1254 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 0.3067 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 -1.9294 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8194 -1.8699 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 0.2330 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4022 1.7394 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 1.2739 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0497 -0.4708 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7994 1.5077 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 -1.1670 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 2.5728 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 -1.5738 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7050 2.7146 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5396 2.5625 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1477 2.9461 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4525 1.4826 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2716 0.0794 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 -2.1017 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2137 -3.2142 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 -2.9752 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0482 -2.4674 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -1.3957 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6426 -2.9854 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 13 2 0 0 0 0
4 20 1 0 0 0 0
4 26 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 42 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 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 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 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 36 1 0 0 0 0
17 22 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20+/m0/s1
4.3 InChlKey
ZITBJWXLODLDRH-VBKZILBWSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@]2(CC3=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 |
| 石上柏 |
Selaginella Doederleinii Hieron |
- |
7. 相关靶点
8. 相关疾病
