3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-2.4757 2.0587 0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9643 -1.7050 0.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 4.6575 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8279 -0.5953 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 3.3337 -0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0499 -2.6824 -0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 0.2273 -1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0278 -2.6711 -1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8409 -2.9232 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 0.2116 -0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4577 0.4360 -0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4875 1.0342 0.6240 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9501 -0.6522 0.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5842 1.8467 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8467 -1.2857 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 1.6464 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3115 -1.1920 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0188 0.9748 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 2.8835 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4579 -0.6434 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 -2.2388 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 1.5405 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 3.4490 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7157 -1.1413 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6806 -2.7368 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 2.7776 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8271 -2.1880 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 0.8058 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2669 0.1271 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 5.2752 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6263 0.4712 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4771 -0.6803 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1996 -1.3084 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8851 -0.8070 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3302 -2.0630 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0155 -1.5618 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7382 -2.1898 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5440 -2.4914 -2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 0.5526 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 0.3309 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 0.4325 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 -0.2908 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 2.0319 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 2.5771 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 -1.7978 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 -1.5950 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 0.0087 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 3.3600 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3093 0.1694 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5456 -2.6755 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7533 -3.5510 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 1.4880 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1796 0.0257 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 2.7164 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9325 -3.4018 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 6.2273 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 5.5141 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 4.6804 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6153 0.7829 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1718 1.3436 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0659 0.1408 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8450 -1.1818 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3548 -0.3351 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3229 -1.6522 3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9701 -2.8983 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5468 -2.9257 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2178 -3.0428 -3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5869 -1.4409 -3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 23 1 0 0 0 0
3 30 1 0 0 0 0
4 24 1 0 0 0 0
4 31 1 0 0 0 0
5 26 1 0 0 0 0
5 54 1 0 0 0 0
6 27 1 0 0 0 0
6 55 1 0 0 0 0
7 29 2 0 0 0 0
8 35 1 0 0 0 0
8 38 1 0 0 0 0
9 37 1 0 0 0 0
9 65 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
19 23 2 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 25 2 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
4.2 InChl
InChI=1S/C29H30O9/c1-34-24-10-15(4-6-21(24)30)23(32)9-17-8-18(12-26(36-3)27(17)33)29-20-14-37-28(19(20)13-38-29)16-5-7-22(31)25(11-16)35-2/h4-8,10-12,19-20,28-31,33H,9,13-14H2,1-3H3/t19-,20-,28+,29+/m0/s1
4.3 InChlKey
NKRVXSJMQLQTTM-UGOBFYTOSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)CC(=O)C2=CC(=C(C=C2)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)CC(=O)C2=CC(=C(C=C2)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC
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
