3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
1.7831 -2.1835 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 1.6773 -1.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 -0.4401 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7272 0.5737 1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1837 2.3423 -0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8976 -0.0390 0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5666 -2.0722 1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 -4.0429 -0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0237 -3.1822 -0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 -0.5753 -0.1999 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7857 -0.8030 -0.7274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5701 -1.9736 0.3374 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3767 0.5685 0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1317 1.9888 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 0.0015 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 -2.8670 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 1.6566 -0.8030 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2629 0.9130 -0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7627 0.9918 -0.2964 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5550 0.0767 0.6375 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9477 -1.3255 0.6847 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5100 1.0254 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 -1.2559 0.9377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1012 -2.3148 1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 3.0867 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 2.8020 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 3.2453 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7921 -2.6355 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 1.6299 -3.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7683 3.1310 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8814 -0.3825 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0478 -0.7403 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 -2.1447 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 0.3712 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 1.9536 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0781 2.5402 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 -0.3305 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 1.0643 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0362 1.3530 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9671 0.7417 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6228 0.5072 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 -1.8413 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 -0.8372 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0275 -2.1404 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 -1.7220 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2868 -3.3715 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 3.7953 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 3.4289 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 3.8157 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3185 0.6442 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2008 -3.3111 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 -2.5545 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 1.5389 -3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 1.1348 -4.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 2.6895 -3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 2.2231 3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 3.7910 3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 3.6415 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0082 2.5852 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8699 -0.3995 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3778 -1.6244 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 -4.0536 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 13 1 0 0 0 0
4 50 1 0 0 0 0
5 19 1 0 0 0 0
5 59 1 0 0 0 0
6 20 1 0 0 0 0
6 60 1 0 0 0 0
7 21 1 0 0 0 0
7 61 1 0 0 0 0
8 16 2 0 0 0 0
9 28 1 0 0 0 0
9 62 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 26 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 22 2 0 0 0 0
15 37 1 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 29 1 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
27 49 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4S,6Z,10Z,11aR)-4-hydroxy-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
4.2 InChl
InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4-,10-7-/t11-,12+,13?,14-,15-,16-,17-,18+,19-,21-/m1/s1
4.3 InChlKey
JSOWYWSOJSNXRV-UJGOMHJASA-N
4.4 Canonical SMILES
CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2[C@H](C/C(=C\CC(/C(=C\[C@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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 |
| 菊苣 |
Chicory Herb |
Herba Cichorii |
7. 相关靶点
8. 相关疾病
