3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
1.8953 -2.0439 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -0.1996 -0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 3.0260 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8627 -4.0775 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -0.4427 3.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1350 0.1419 -1.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8527 0.9155 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -1.0650 -0.1160 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7676 -1.1579 -1.4426 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5058 0.2973 0.5943 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5528 -0.2263 -1.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8119 1.4661 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 1.2028 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1405 1.8971 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5672 0.3942 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 -2.5919 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0504 2.1001 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 -3.0390 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 1.3968 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5875 -0.5275 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 3.1544 -2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 -3.4133 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 -0.0059 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -0.0046 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7683 0.2406 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 1.5429 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 -0.8352 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6381 1.7695 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0163 -0.6087 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5136 0.6937 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -1.3983 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 -0.9930 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 0.4681 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -0.6338 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 1.8647 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1367 1.1581 -3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2635 1.6759 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 -0.2632 3.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 -1.5613 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 2.9311 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 3.9444 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6412 3.5803 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1290 -3.0589 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8064 -4.4502 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -1.0618 4.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 -0.9711 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 0.7707 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 2.3894 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 -1.8542 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0194 2.7864 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6878 -1.4553 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3072 0.0611 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 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 18 2 0 0 0 0
5 20 1 0 0 0 0
5 45 1 0 0 0 0
6 23 2 0 0 0 0
7 30 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 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 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
4.2 InChl
InChI=1S/C23H22O7/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/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20-,21-,22-/m0/s1
4.3 InChlKey
UMVSOHBRAQTGQI-MQGJPIDWSA-N
4.4 Canonical SMILES
CC1=C2[C@@H]([C@@H]3[C@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO
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
