3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 34 0 0 0 0 0 0 0999 V2000
-1.0173 2.1264 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -2.2710 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 1.5090 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -1.6534 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -1.1382 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 0.9935 -0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2309 -3.8407 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 3.6960 0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4853 -0.2406 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 0.0958 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 -1.5692 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 0.7753 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 1.4245 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 -0.9200 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 0.4998 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -1.8672 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 -0.6444 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6960 1.7226 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 -2.6614 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 2.5168 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2130 -0.8310 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 0.6864 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6475 1.5911 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 -2.9003 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 2.7531 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 -1.3385 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 -2.1051 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4601 0.2530 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 1.1818 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8808 2.6474 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5734 1.0782 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 17 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 22 1 0 0 0 0
6 28 1 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
15 21 2 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
17 22 2 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
4.2 InChl
InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3
4.3 InChlKey
FAARLWTXUUQFSN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O
4.5 lsomeric SMILES
-
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 |
| 大花紫薇 |
Queen Crapemyrtle |
Lagerstroemia speciosa |
7. 相关靶点
8. 相关疾病
