3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
2.1296 0.5175 0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 -0.3827 -1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 2.5182 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2564 2.1074 1.7782 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 0.3011 -2.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 0.2550 3.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 1.2840 -1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 -4.7107 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 2.6935 -0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7627 2.4088 -2.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 1.4239 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1225 1.8795 0.9459 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4736 0.9506 -1.3084 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2071 0.8176 1.5657 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5755 -0.0357 -0.5622 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5881 1.2853 2.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -1.2650 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 -0.9501 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6573 -1.9239 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 0.3108 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -0.3478 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 -2.5232 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6679 0.6138 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 -1.6094 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -3.1859 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9810 -0.0448 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -3.4824 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1398 1.0619 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 1.9523 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 2.2711 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9363 0.7563 2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -4.9471 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3859 0.6410 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 2.8336 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 1.8034 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -0.1098 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 -0.9402 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 2.1726 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 1.5090 3.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 3.2375 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 1.2572 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5229 -0.4644 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -2.7289 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 -2.3590 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3669 0.5755 4.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 -3.9476 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4685 0.2228 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5009 -0.9454 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 2.1586 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7136 3.1117 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9568 0.4655 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4745 -0.0664 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0015 1.6179 2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -5.9685 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 -4.9025 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -4.2800 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 45 1 0 0 0 0
7 20 1 0 0 0 0
7 49 1 0 0 0 0
8 27 1 0 0 0 0
8 32 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 29 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
22 43 1 0 0 0 0
23 29 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-hydroxy-8-methoxy-4-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-benzo[h][2]benzoxepin-1-one
4.2 InChl
InChI=1S/C22H24O10/c1-9-3-10-4-11-5-12(29-2)6-13(15(11)18(25)16(10)21(28)30-8-9)31-22-20(27)19(26)17(24)14(7-23)32-22/h4-6,8,14,17,19-20,22-27H,3,7H2,1-2H3/t14-,17-,19+,20-,22-/m1/s1
4.3 InChlKey
VNHYAEBCJSFTBJ-UDEBZQQRSA-N
4.4 Canonical SMILES
CC1=COC(=O)C2=C(C3=C(C=C(C=C3C=C2C1)OC)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
CC1=COC(=O)C2=C(C3=C(C=C(C=C3C=C2C1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)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
