3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-2.5481 2.1252 -0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 -2.5178 -0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 -2.7386 -0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0752 0.2394 -0.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6754 -0.4275 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 -0.1616 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2562 -0.3762 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 0.9103 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 0.8643 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -1.7569 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 0.7860 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 1.7331 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 -1.6650 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 -0.5393 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 0.7666 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 -1.5024 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 -1.6134 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 2.0441 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 2.0044 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7372 0.0186 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 1.8066 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6562 -0.2627 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 -2.4143 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 -2.2250 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1075 1.9167 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5888 2.3750 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -2.6195 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9795 -1.4932 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 -0.7016 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6275 -0.5368 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 3.0168 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 2.9574 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 0.5168 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7910 -1.0487 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7591 0.4125 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7449 1.7284 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 2.7552 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 8 2 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-methyl-6-methylidene-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h6-7,10H,1,3-5,8H2,2H3/t10-/m0/s1
4.3 InChlKey
UXXYCZFYFKWTPQ-JTQLQIEISA-N
4.4 Canonical SMILES
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C
4.5 lsomeric SMILES
C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C
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
