3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
2.6846 1.0780 -1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 -2.1079 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4515 2.6616 0.6977 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 1.5182 3.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5847 -1.4954 0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 -1.8242 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 -3.1262 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4670 3.4036 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 2.7114 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 -0.9184 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8523 -2.9014 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 2.5175 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8678 1.5937 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 0.4772 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 2.1714 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 1.3802 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 -1.4581 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 0.2631 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 -2.3979 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -3.1813 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 1.2978 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 2.0472 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 -0.7765 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2239 1.8683 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -2.3830 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 -2.1409 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7678 -2.9328 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 -0.6420 2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 0.9541 -2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 0.7363 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 1.2713 -3.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 -0.4936 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 0.8287 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 -1.2815 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -2.0849 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8067 -3.7683 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2025 -3.7016 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 4.2693 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 3.8158 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 3.4527 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 2.3317 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 2.5524 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 -2.5260 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3801 0.0536 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 -2.1934 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 -3.5843 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3593 2.2953 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 2.8944 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 -1.7405 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -3.1407 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4479 -1.0898 2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2769 0.3700 -3.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 0.9243 -3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1775 1.0657 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 2.9183 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0835 2.4468 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 -1.1079 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 55 1 0 0 0 0
4 30 1 0 0 0 0
4 56 1 0 0 0 0
5 32 1 0 0 0 0
5 57 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 18 2 0 0 0 0
13 24 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 29 2 0 0 0 0
17 28 2 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 26 1 0 0 0 0
19 45 1 0 0 0 0
20 27 2 0 0 0 0
20 46 1 0 0 0 0
21 30 2 0 0 0 0
22 31 2 0 0 0 0
22 47 1 0 0 0 0
23 32 2 0 0 0 0
24 33 2 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17,18-triol
4.2 InChl
InChI=1S/C28H24O5/c29-24-14-9-20-5-4-19-2-1-3-23(16-19)33-28-21(11-15-25(30)27(28)31)10-6-18-7-12-22(13-8-18)32-26(24)17-20/h1-3,7-9,11-17,29-31H,4-6,10H2
4.3 InChlKey
BVVNNKLMNVFVGS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5
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
