3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-0.7836 -0.4815 -1.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 2.6733 0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -1.9913 -0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0030 0.0583 -0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 -2.0449 1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9538 -0.5470 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7115 0.9197 0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7039 0.4969 -0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4593 0.6330 -0.9821 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4327 -0.7382 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 0.2234 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 2.3668 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 0.3157 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 0.2156 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 -0.7295 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 1.0667 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 -0.9778 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 1.4115 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6615 -1.0224 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9881 -0.9348 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2455 0.7735 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1413 1.4275 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7109 0.2355 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6298 -0.2710 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0126 -1.3545 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2448 -1.7246 2.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0747 0.2720 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 1.2741 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3434 1.4766 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 -1.6343 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 -0.9433 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3572 -0.7230 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4786 0.9911 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 3.0577 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 2.5403 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5658 -1.3352 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 1.8841 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0995 -1.9078 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 2.0892 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 2.3370 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9950 1.3629 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7140 2.3474 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2994 -1.4966 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7611 -1.8382 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0387 -1.3221 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 -2.6343 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -1.3636 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0328 -0.9718 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3
4.3 InChlKey
GRYMYKQGSSTJBA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C(CO2)CC3=CC4=C(C=C3)OCO4)CO)O
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
