3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.6975 1.7288 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 1.1934 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 3.9959 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2189 -3.9233 -0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6609 0.1427 2.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -0.2171 -1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2935 -1.1297 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 1.2614 0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7758 0.6400 -0.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1898 -0.5954 0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2184 0.4391 -0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5588 2.6504 -0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4033 -1.8183 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 -0.8782 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 -1.9727 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 -1.0240 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 2.9106 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 3.7360 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 -2.8170 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 -2.2546 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 -0.1799 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -3.1976 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 0.5863 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 1.0674 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5448 0.4805 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8962 -0.7103 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 1.1408 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1607 -1.2534 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6941 0.5977 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0597 -0.5995 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 1.4050 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 0.3918 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 -0.4218 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 0.2492 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 2.6167 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 -0.6842 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 -1.2832 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9940 4.7210 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 3.7768 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 3.5830 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6699 -2.7878 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7237 -0.7222 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8708 0.7376 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 -2.9236 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 -3.9883 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2423 -3.6295 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 0.8052 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8413 0.8066 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 2.1614 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 -1.2284 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1534 2.0725 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4331 -2.1870 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3898 1.1116 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3758 -1.9573 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 47 1 0 0 0 0
6 23 2 0 0 0 0
7 30 1 0 0 0 0
7 54 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
4.2 InChl
InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1
4.3 InChlKey
ICJJPTZLMALYBH-ZUQDHHQASA-N
4.4 Canonical SMILES
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)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
7. 相关靶点
8. 相关疾病
