3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.0615 -2.3949 0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 2.6361 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 1.8616 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 -2.3213 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 0.9994 -0.1011 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6909 -0.4905 0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8620 -1.4139 -0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1640 1.5890 0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3466 1.8836 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 -0.6452 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2687 0.5562 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 1.0884 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 -1.1106 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6230 1.1719 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 -0.1799 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 -2.1972 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2199 -0.3467 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 0.9236 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 -1.6096 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 -0.4341 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 2.0618 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 2.8657 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 2.0568 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 -0.2966 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0365 -1.3149 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1773 0.1944 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2560 1.0255 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 0.5222 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 2.1257 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 0.7164 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -2.9662 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -1.5504 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 -2.7445 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -2.9053 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9953 3.3338 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 1.3114 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 -2.2407 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 -1.4295 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -2.1650 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
4.2 InChl
InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13-,14+,15-/m1/s1
4.3 InChlKey
QXEXMTIZXNCRJO-QPKOPYBWSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C3C(CCC(C3(C2)C)O)(C)O
4.5 lsomeric SMILES
CC1=COC2=C1C(=O)[C@H]3[C@](CC[C@H]([C@@]3(C2)C)O)(C)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 |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
