3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
-1.9183 -2.5795 -0.1518 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 2.3219 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5453 -0.1494 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 -2.4378 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 2.5039 -0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 0.2896 1.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5837 0.1174 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8119 1.2778 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5747 1.1876 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -0.0628 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4177 -1.2231 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 -1.1331 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 0.2405 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 2.8495 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 -0.1801 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4401 -3.0224 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 1.1329 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 -0.5923 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3012 2.4572 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 3.7504 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 3.1200 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 2.1259 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 -0.2516 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -1.0528 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8221 0.7371 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8267 -4.0244 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2377 -2.4292 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5971 -3.1094 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 0.3737 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-2-(hydroxymethyl)-4,5,6-trimethoxyphenol
4.2 InChl
InChI=1S/C10H13ClO5/c1-14-8-6(11)5(4-12)7(13)9(15-2)10(8)16-3/h12-13H,4H2,1-3H3
4.3 InChlKey
GUIJUHZIMVMOKF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1O)CO)Cl)OC)OC
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
