3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.1187 -2.2620 1.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1895 -0.7358 3.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 0.2776 -2.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 1.2031 5.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 -4.2602 0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1426 1.5206 -3.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 0.0803 2.1448 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1108 -0.8937 1.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4948 -0.8103 -0.2606 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1437 -0.2258 3.6266 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0085 1.5133 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 1.1570 4.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0993 0.4300 -1.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4771 2.0617 3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 -2.1695 -0.8545 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0545 2.2235 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 1.7127 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 -1.2241 4.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1739 -3.0406 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 -2.2692 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4846 3.6277 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 0.8777 -3.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5442 0.6367 -4.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 1.0969 -4.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1971 -0.0128 -5.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 -0.5151 -5.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6030 0.0847 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 -0.7492 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 -0.8258 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 1.4703 4.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 0.5049 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 3.0992 3.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 2.0127 3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 -2.4945 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 2.5019 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 1.5814 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1273 -0.8990 4.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 -2.2187 3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -1.3461 5.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 -1.9435 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -1.6678 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4866 -3.3067 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 -0.1333 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 3.6947 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0436 3.9551 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 4.3344 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 2.1255 5.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6303 0.5674 -4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 2.1708 -4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3118 0.9180 -5.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -0.2073 -6.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 0.0727 -6.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 -1.5559 -5.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 -0.4977 -4.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 47 1 0 0 0 0
5 19 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,3aR,4S,8S,9R,9aS,9bS)-8,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H28O6/c1-6-9(2)18(22)25-13-7-10(3)12-8-14(21)20(5,24)16(12)17-15(13)11(4)19(23)26-17/h6,11,13-17,21,24H,7-8H2,1-5H3/b9-6-/t11-,13+,14+,15-,16+,17+,20+/m1/s1
4.3 InChlKey
JUDSHVJBQAIZGM-STFPARNPSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1CC(=C2C[C@@H]([C@]([C@@H]2[C@@H]3[C@@H]1[C@H](C(=O)O3)C)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 野菊 |
Indian Wild Chrysanthemum Equivalent plant: Chrysa |
Chrysanthemum indicum |
| 野菊花 |
Wild Chrysanthemum Flower |
Flos Chrysanthemi Indici |
7. 相关靶点
8. 相关疾病
