3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-1.1790 -0.2844 -2.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2405 2.3383 -0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5467 0.1279 -1.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 1.9627 -0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7981 1.0177 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8452 -0.5996 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 2.2940 2.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 -3.0407 -0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 -2.6132 1.8534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6879 0.3017 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 0.0480 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 0.1260 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 0.7304 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 1.0554 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 -1.2110 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8906 0.3613 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 0.8409 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 0.9709 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 0.7853 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -0.3927 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 -1.4301 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 0.9496 2.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4562 -0.2808 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 2.9074 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4485 -2.3353 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6268 -0.0791 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6601 -0.3787 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8411 -4.1719 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 1.3082 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 -2.4152 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 0.2745 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9787 0.7775 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -1.2919 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 0.4035 -3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 3.7418 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 3.2923 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 2.4057 3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 -0.4334 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6630 0.2685 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5498 -0.8948 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 -0.5850 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3670 -1.0540 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5827 0.6620 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 -4.9059 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -4.6304 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 -3.8516 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
7 22 1 0 0 0 0
7 37 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
15 21 2 0 0 0 0
15 25 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 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
methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
4.2 InChl
InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3
4.3 InChlKey
KXMTXZACPVCDMH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C(=C1)CO)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
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
