3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-3.0174 -0.9057 1.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 1.3506 0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 -6.1572 -1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 -3.1010 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 5.3133 0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0235 2.0032 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 0.2537 1.6202 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2073 -1.9800 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 0.5573 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -3.2343 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -0.8152 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 0.3570 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -0.8081 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 -4.2632 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 0.3234 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6520 -5.6157 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 -1.9676 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 1.5006 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 1.5589 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 -0.1703 3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 0.9556 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 -0.4334 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 0.8825 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 -6.5938 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 -5.4776 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 1.2446 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 1.8293 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2342 2.4237 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7601 1.4515 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 3.1269 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4193 2.6467 -2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7541 3.6570 -1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3663 4.0469 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8082 2.3714 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 3.6691 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4866 1.3520 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5084 -0.3349 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0816 -3.6604 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 -2.9948 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -3.8280 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 -4.4539 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 2.3902 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 2.4638 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 -1.0648 2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 0.6214 3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3034 -0.4355 3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8646 0.1383 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 1.8111 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -1.0574 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 -6.2291 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 -7.5773 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 -6.7558 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 -4.9997 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 -4.8975 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 -6.4597 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9999 0.3810 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -7.0132 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 -2.9143 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9322 0.4444 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 3.4469 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7175 1.7252 -3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1835 3.3924 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2771 2.9998 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 4.3661 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 3.4729 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5969 4.1450 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4282 4.3860 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2569 5.4019 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9822 1.0733 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 57 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 33 1 0 0 0 0
5 68 1 0 0 0 0
6 34 1 0 0 0 0
6 69 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
8 17 1 0 0 0 0
9 21 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 34 1 0 0 0 0
29 59 1 0 0 0 0
30 33 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(7R)-5-hydroxy-4-(3-hydroxy-3-methylbutyl)-7-methyl-7-(4-methylpent-3-enyl)furo[2,3-f]chromen-2-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C29H34O6/c1-17(2)7-6-10-29(5)12-9-22-26-23(16-24(34-26)18-13-19(30)15-20(31)14-18)21(8-11-28(3,4)33)25(32)27(22)35-29/h7,9,12-16,30-33H,6,8,10-11H2,1-5H3/t29-/m1/s1
4.3 InChlKey
LBINCKUMOXAQRG-GDLZYMKVSA-N
4.4 Canonical SMILES
CC(=CCC[C@@]1(C=CC2=C3C(=C(C(=C2O1)O)CCC(C)(C)O)C=C(O3)C4=CC(=CC(=C4)O)O)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
7. 相关靶点
8. 相关疾病
