3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-4.4218 0.0974 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 0.7036 -0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 -0.4522 0.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 -3.6600 0.6693 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 -3.1844 0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 4.6218 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 3.8397 -0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6139 -0.7169 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 0.3483 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 -0.4858 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 -0.1642 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6727 -1.5049 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 -1.0515 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 -1.8315 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 0.2139 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 -1.5078 0.6387 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7887 -2.3429 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 -2.0227 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4286 -2.1590 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 1.7908 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 1.1711 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2373 -2.6872 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1669 -0.6652 -1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6028 -0.0403 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8766 0.7868 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 -2.3353 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 2.4713 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 2.6770 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 1.6868 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 -3.3323 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4932 3.3654 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7536 2.9742 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 3.4471 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1521 -4.1218 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -3.7421 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 4.3103 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7109 3.5023 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1792 -2.0984 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3100 -2.7934 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 2.1526 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 1.8943 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -3.7279 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1196 -1.1983 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3200 0.3717 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4567 -1.1057 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2001 -0.0113 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7779 1.0017 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5691 -0.5560 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 -2.0681 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 2.8047 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6434 2.6892 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 1.3813 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 -3.8939 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 -3.8003 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -3.9937 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 -5.1865 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8688 -4.7224 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3437 -3.8210 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 -3.0418 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7974 4.2492 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 5.3582 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5474 3.9947 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 2.7635 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 3.3466 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7644 4.4930 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9796 5.2179 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6318 4.5308 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 53 1 0 0 0 0
5 18 2 0 0 0 0
6 31 1 0 0 0 0
6 66 1 0 0 0 0
7 32 1 0 0 0 0
7 67 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
16 26 1 0 0 0 0
16 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 28 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 27 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 33 2 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 52 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
31 32 2 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,15,17,21-octaen-13-one
4.2 InChl
InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3
4.3 InChlKey
ZZPIXEJZTXAVCX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 菠萝蜜 |
Diversileaf Artocarpus |
Artocarpus heterophyllus |
| 香唐松草 |
Tibetan Meadowrue |
Thalictrum foetidum |
7. 相关靶点
8. 相关疾病
