3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 56 0 1 0 0 0 0 0999 V2000
0.0958 -2.3836 1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 2.1996 -1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 2.4166 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7582 1.0461 0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0028 0.0701 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2759 2.6851 -0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 2.1780 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -3.3168 -0.0349 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0194 -3.0338 -0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2495 -2.2978 1.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9146 -2.5703 0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5973 -0.8663 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 -1.2362 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -3.2915 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -4.2418 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 0.1220 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8377 -0.0042 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 -0.5764 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 -1.2647 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 1.3327 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 1.1791 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 0.6354 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 -0.0790 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6224 1.5620 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 1.1140 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6329 2.3541 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1161 1.5076 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 1.9785 -2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 2.7813 1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 -4.3181 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -2.2358 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8896 -2.6215 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 -3.3320 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 -4.1093 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 -2.3576 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -3.4176 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 -5.0918 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 -3.9981 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 -4.5603 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6801 -1.3177 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 -2.2058 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2543 2.3911 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 3.1014 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7653 1.8183 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 1.8138 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 2.2795 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 0.9291 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 2.5918 -3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 3.0055 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 1.9917 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 3.6839 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 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
19 41 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
23 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
9,12-dimethoxy-21,22-dimethyl-5,7,14,16,23-pentaoxahexacyclo[18.2.1.02,10.04,8.011,19.013,17]tricosa-2,4(8),9,11,13(17),18-hexaene
4.2 InChl
InChI=1S/C22H22O7/c1-9-10(2)18-12-6-14-20(28-8-26-14)22(24-4)16(12)15-11(17(9)29-18)5-13-19(21(15)23-3)27-7-25-13/h5-6,9-10,17-18H,7-8H2,1-4H3
4.3 InChlKey
CYJVZLGKOMMOJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C2C3=CC4=C(C(=C3C5=C(C6=C(C=C5C1O2)OCO6)OC)OC)OCO4)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
7. 相关靶点
8. 相关疾病
