3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 51 0 1 0 0 0 0 0999 V2000
0.8947 -1.6877 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 1.6911 0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3429 1.5726 1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 -1.5721 1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1236 1.2798 0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1217 -1.2825 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9652 -0.5290 -0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9657 0.5255 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 0.3683 -0.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6570 -0.3654 -0.7135 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4514 -0.3616 0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4516 0.3645 0.3776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2589 -1.7807 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 1.7835 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 -0.4266 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 0.4278 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 0.5470 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7961 -0.5469 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 -1.4821 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 1.4828 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 0.4313 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1369 -0.4327 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7846 -1.5759 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7864 1.5751 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6182 -0.6017 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6188 0.5997 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2787 0.6653 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2778 -0.6692 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 0.3186 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 -0.3158 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 0.0955 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2959 -0.0918 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0424 -2.3479 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 -2.3354 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 2.3505 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 2.3383 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 -2.2377 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 2.2391 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 -2.3865 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1699 2.3852 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 2.1329 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -2.1333 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9948 0.4087 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7460 1.3892 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7443 -1.3936 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9940 -0.4135 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 41 1 0 0 0 0
4 18 1 0 0 0 0
4 42 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3R,3aS,6R,6aS)-3-(4-hydroxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-4-ol
4.2 InChl
InChI=1S/C20H18O8/c21-15-9(1-3-13-19(15)27-7-25-13)17-11-5-24-18(12(11)6-23-17)10-2-4-14-20(16(10)22)28-8-26-14/h1-4,11-12,17-18,21-22H,5-8H2/t11-,12-,17+,18+/m1/s1
4.3 InChlKey
CNUBEERPZWNIEK-VVDPLQPHSA-N
4.4 Canonical SMILES
C1C2C(COC2C3=C(C4=C(C=C3)OCO4)O)C(O1)C5=C(C6=C(C=C5)OCO6)O
4.5 lsomeric SMILES
C1[C@@H]2[C@@H](CO[C@H]2C3=C(C4=C(C=C3)OCO4)O)[C@@H](O1)C5=C(C6=C(C=C5)OCO6)O
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
