3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
5.3298 -0.9617 -0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 1.2680 2.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0299 2.1388 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8676 -2.7494 0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 -2.4262 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 0.5678 -0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9399 -0.8351 0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8740 0.6223 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 -1.9406 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -0.5492 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -1.9172 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0453 1.5869 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 0.9426 -1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3430 -0.4172 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 1.8786 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 0.8666 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 2.0025 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2579 -1.6149 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 0.9478 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2743 -0.0915 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7697 -1.4316 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 0.4817 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 1.8439 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8597 -0.2128 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 -0.9942 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -2.9200 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2814 -1.8366 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 -2.3339 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 -2.5781 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 2.6240 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 1.5231 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 0.9038 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 1.9616 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 0.2759 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 2.7930 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 2.9953 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 -1.8432 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 1.9023 2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 2.6959 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9370 -0.7969 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6955 0.4943 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9760 -0.8941 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 18 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C19H18O5/c1-9-7-24-18-11-3-5-12-10(4-6-13(21)19(12,2)8-20)15(11)17(23)16(22)14(9)18/h3,5,7,13,20-21H,4,6,8H2,1-2H3/t13?,19-/m1/s1
4.3 InChlKey
PTDFDQOICMYXKP-GAGCMDECSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC([C@]4(C)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
