3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
-2.1601 -2.3024 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9534 1.0509 1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 2.3177 -0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0775 2.6983 -0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8057 -0.5187 -0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4134 -0.0271 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -1.0462 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 -2.0086 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1176 -0.9044 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 0.3790 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 -0.2991 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9360 1.3465 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 0.5287 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 1.5527 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6852 -0.6520 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 -2.0371 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 -1.9101 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 -0.5802 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 1.7575 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 0.6443 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 1.8139 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 -1.8034 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3752 -0.0734 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 -2.6767 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 -2.2368 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 -0.5150 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4236 -0.9303 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 -3.0374 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -2.8342 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 2.7141 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8222 0.7063 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5053 2.7770 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4194 1.1656 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 -2.4272 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 -1.5516 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6969 -2.3841 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-(hydroxymethyl)-6-methyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C18H14O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,10,19H,7-8H2,1H3/t10-/m1/s1
4.3 InChlKey
SVCXTVVQYVKZTG-SNVBAGLBSA-N
4.4 Canonical SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC[C@H]4CO
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
