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
-5.0345 0.4246 -0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 2.1707 0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0450 -1.9363 2.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 2.2397 1.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 2.3483 -1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 2.4004 -0.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 0.2977 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 -3.2317 -0.7052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5297 -3.2243 0.1196 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9314 -1.9645 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 -0.8108 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 0.2156 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 -2.0057 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 -4.4716 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 0.2230 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -0.8285 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 -4.4751 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0290 -0.7835 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 1.2555 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6862 0.2523 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0028 1.2460 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 1.3100 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 -0.8103 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 1.3377 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 0.2795 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1211 1.6457 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 2.0038 2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5475 2.2336 -2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 3.4838 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3718 -0.8256 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 -3.2844 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 -3.1811 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5352 -2.1946 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 -1.6528 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 -4.5205 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 -5.3946 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -4.4559 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 -4.6664 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 -4.3609 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9003 -5.3604 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 -1.5610 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 -1.6662 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6435 2.3989 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7044 1.4525 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 2.8489 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 1.0906 2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 1.9344 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 3.0998 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 1.3266 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5255 2.2311 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 4.2544 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 3.1522 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 3.9149 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4513 -0.6423 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 -1.7469 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0735 -0.9208 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 13 2 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 30 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 31 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 23 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-one
4.2 InChl
InChI=1S/C23H26O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12H,7,10H2,1-6H3
4.3 InChlKey
IGSKKMAOJMXOII-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(=O)C1C)OC)OC)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
