3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-0.2228 3.6168 -1.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 2.1890 1.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3012 4.6874 0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4030 -0.2086 -0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 -3.0525 -1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 -2.4370 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 -3.4085 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 1.4649 -0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2077 2.2508 0.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5949 2.2548 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 1.4196 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4194 1.8421 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 3.6594 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1227 0.3563 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 0.4417 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2846 0.6800 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -0.6248 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8974 -0.9338 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8233 0.2473 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -0.3269 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 -1.8883 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 -1.9352 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 -1.0426 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9995 -1.5994 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -2.0915 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9188 -1.5494 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -4.0115 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 0.4351 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 1.9496 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 2.2056 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 2.3943 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 1.1819 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2538 2.5307 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 1.9334 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8847 2.6760 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 1.6807 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6245 -0.4844 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 -1.1726 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2322 1.0911 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6884 -2.9391 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 -1.2070 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0901 -1.9558 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8767 -1.5081 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 -4.5657 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 -4.7158 -0.0656 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 26 1 0 0 0 0
7 25 1 0 0 0 0
7 27 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 18 1 0 0 0 0
15 17 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 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 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 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one
4.2 InChl
InChI=1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1
4.3 InChlKey
OTWLSQPCSOEBAY-XOBRGWDASA-N
4.4 Canonical SMILES
C1C(C(C(=O)O1)(CC2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
C1[C@@H]([C@](C(=O)O1)(CC2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5
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 |
| 云南榧树 |
Yunnan Torreya |
Torreya yunnanensis |
7. 相关靶点
8. 相关疾病
