3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
0.4044 0.4865 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 4.0834 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 -1.9044 -0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 2.8307 -0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7661 2.7146 2.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7829 1.1107 0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 1.6590 0.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2682 2.9224 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 0.5342 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 1.5172 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 1.7265 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7719 3.0133 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 -0.6891 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 0.8419 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 1.6992 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 2.0526 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 -1.9727 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 -0.7187 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 0.7025 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5498 0.4725 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4269 1.2379 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 1.9129 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3721 -0.0225 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 -2.3309 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 -1.4080 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5055 -3.4176 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1272 -2.5587 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9106 -1.8412 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 -3.7136 3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4339 -4.4652 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6408 -3.9102 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7186 -2.5652 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2392 1.6796 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 3.8136 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 2.9087 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 0.4411 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 -1.8816 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 -2.7737 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6304 0.5154 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 2.3302 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 0.5494 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -0.0461 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4965 -1.6225 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8402 -1.4623 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0922 3.6160 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 3.0143 3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1193 1.5415 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2741 -2.8728 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3708 -1.3915 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2179 -1.3475 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 -2.9125 3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8252 -3.8171 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -4.6419 3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -4.5996 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -5.4448 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4717 -4.2201 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 -3.8516 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 -4.3365 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6460 -4.5929 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 -1.6331 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 -3.3396 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0175 -2.7984 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
16 22 1 0 0 0 0
17 24 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 32 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
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H30O6/c1-14(2)6-8-16-10-18(20(28)11-19(16)27)24-13-22(30)25-21(29)12-23(31-5)17(26(25)32-24)9-7-15(3)4/h6-7,10-12,24,27-29H,8-9,13H2,1-5H3/t24-/m0/s1
4.3 InChlKey
DVNXMSLAHMVXOH-DEOSSOPVSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(O2)C(=C(C=C3O)OC)CC=C(C)C)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3O)OC)CC=C(C)C)C
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
