3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-0.0668 -1.8955 -2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8733 0.4846 0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.2275 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 2.2821 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7259 2.2873 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8407 0.4492 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9240 2.3866 1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 -3.1974 0.6846 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6368 -3.1995 -0.2041 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7287 -1.9300 1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 -0.7704 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 0.2535 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 -1.9771 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 0.2537 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 -0.8113 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 -4.4377 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 -4.4477 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 -0.7355 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 1.2989 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 1.3400 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 -0.8181 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 0.3053 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 1.2968 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 1.3176 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4937 0.2694 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 1.7075 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9809 1.7303 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 2.0493 -2.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 2.2804 2.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 -3.2429 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5257 -3.1690 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -2.1557 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 -1.6273 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2115 -4.4938 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 -4.4159 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7431 -5.3598 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 -4.6262 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 -5.3382 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 -4.3396 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 -1.5112 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3089 -1.6417 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4795 2.4619 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 1.5187 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4473 2.4296 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6382 1.6147 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 2.8943 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 1.1353 -2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 1.9832 -3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3173 3.1637 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 1.3897 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 2.2506 3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 20 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-one
4.2 InChl
InChI=1S/C22H22O7/c1-10-5-12-6-14-19(28-8-26-14)21(24-3)16(12)17-13(18(23)11(10)2)7-15-20(22(17)25-4)29-9-27-15/h6-7,10-11H,5,8-9H2,1-4H3
4.3 InChlKey
ZPDDZABRYUKCAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(=O)C1C)OCO5)OC)OC)OCO3
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
