3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
2.2183 -0.2351 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 1.0478 -1.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2538 -0.7877 -0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 2.1941 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 2.2679 -1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8343 1.0615 0.3920 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8578 -0.3366 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0352 0.7871 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 2.2453 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -1.6435 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 1.1073 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 2.1221 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 1.1155 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 0.6199 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 -1.7954 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -0.6583 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -2.8103 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 -3.0811 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 1.7634 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5181 -4.0808 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 -4.2159 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5859 3.3127 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 3.2407 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6276 0.2436 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 2.0256 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 3.0040 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 0.2707 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 2.0433 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 1.0361 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -2.7431 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 -3.2474 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1441 -4.9628 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3072 -5.2038 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 1.0727 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -1.5283 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 3.5398 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 3.0652 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 4.1865 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-hydroxy-2-(hydroxymethyl)-2-methylbenzo[h]chromene-5-carboxylate
4.2 InChl
InChI=1S/C17H16O5/c1-17(9-18)8-7-12-13(16(20)21-2)14(19)10-5-3-4-6-11(10)15(12)22-17/h3-8,18-19H,9H2,1-2H3
4.3 InChlKey
IDZKIDTWFRCHKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)CO
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
