3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
1.8878 -2.6927 -1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5294 -0.5381 0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 0.1749 2.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 1.2931 -1.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4687 -0.9159 1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 -1.7665 -0.2456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7681 -1.1209 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 -0.3656 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -0.7291 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 -0.0856 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 0.4543 -0.1196 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6567 -2.6159 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 -0.2428 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4378 -0.2140 1.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1864 0.2827 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3658 1.1868 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9631 0.9211 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 1.4006 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5657 0.7584 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6569 -1.6405 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 1.6662 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3497 1.0508 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 -0.2025 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9280 2.4175 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6737 1.5238 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 -1.9151 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 -0.4434 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 -1.0160 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 0.4395 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9810 -0.4748 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 1.1544 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 -3.5124 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 -2.9906 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 -2.1019 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 -1.2150 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 1.2908 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5372 0.5438 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 2.0396 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0791 0.9168 2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 -3.1198 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -2.3074 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 -1.6501 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 -2.0970 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1076 2.5501 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4927 2.6346 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4809 3.3531 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6350 2.0670 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 0.0919 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4446 0.7642 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0008 2.4432 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6140 1.7308 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 40 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 17 2 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 39 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(E,6R,7E)-6-hydroxy-7-[(5R)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene]-6-methylhept-2-en-2-yl]-5-methyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C20H26O5/c1-12(17-8-7-13(2)19(23)25-17)6-5-9-20(4,24)11-15-16(21)10-14(3)18(15)22/h6-7,10-11,16-17,21,24H,5,8-9H2,1-4H3/b12-6+,15-11+/t16-,17-,20-/m1/s1
4.3 InChlKey
WALMEPYKXGNNSY-IWHJQFAXSA-N
4.4 Canonical SMILES
CC1=CC[C@@H](OC1=O)/C(=C/CC[C@](C)(/C=C/2\[C@@H](C=C(C2=O)C)O)O)/C
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
7. 相关靶点
8. 相关疾病
