3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
0.3152 0.6260 -0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4771 1.0233 -0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 -3.1353 -1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 -3.2894 -1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 3.2829 -1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2928 2.4536 0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 -0.3193 -0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9336 0.0563 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 0.8761 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 2.4293 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 -1.2871 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3292 0.3226 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 -1.4236 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5048 -1.0246 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 -2.1186 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -1.8307 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6736 0.4212 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 2.2831 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 3.0026 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 -1.6071 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1077 2.6135 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1759 3.1611 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 -0.0010 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 1.5249 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8892 0.6805 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 -1.8501 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 2.2063 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 1.7841 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9480 0.2127 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6173 -1.3454 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0694 -0.5204 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0424 -1.6904 2.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5648 -0.4342 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1537 -1.8350 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0986 -2.8583 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3708 -2.3899 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 -0.7364 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -2.1574 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 -1.0254 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 2.7347 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 4.0536 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5059 -0.9602 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8924 -2.5651 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 2.2358 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1439 3.6652 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6032 2.0430 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 2.7687 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 3.0061 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 4.2391 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 -0.8596 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 1.8550 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8915 -2.5185 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7857 -3.6260 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3532 1.0498 2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 -0.4328 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9103 0.1117 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0197 -2.1838 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1175 -0.7819 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3362 -2.3635 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2130 -0.1206 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7353 0.4756 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5293 -0.9340 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5054 3.4284 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 2.1269 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 -3.2799 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 -2.4572 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5291 -3.6736 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8545 -3.1430 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0868 -2.8598 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1140 -1.6171 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 16 1 0 0 0 0
3 53 1 0 0 0 0
4 15 2 0 0 0 0
5 27 1 0 0 0 0
5 63 1 0 0 0 0
6 28 1 0 0 0 0
6 64 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 26 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 27 2 0 0 0 0
24 51 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C30H34O6/c1-16(2)7-9-18-13-19(14-23(32)26(18)33)24-15-22(31)25-27(34)20(10-8-17(3)4)28-21(29(25)35-24)11-12-30(5,6)36-28/h7-8,11-14,24,32-34H,9-10,15H2,1-6H3/t24-/m0/s1
4.3 InChlKey
ZXOMCEYZUCIRAM-DEOSSOPVSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C4=C(C(=C3O)CC=C(C)C)OC(C=C4)(C)C)O)O)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
