3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
2.6761 -2.1539 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 2.7523 -0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 2.4767 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 -0.6122 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 -0.6787 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 0.7290 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 0.5141 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 0.4262 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2557 -0.3140 -0.1006 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5809 -0.8350 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 0.1274 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 -0.9212 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 -0.7312 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -1.7412 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 -1.9177 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 -1.7947 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 1.9037 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 1.7941 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 -1.9953 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 1.6328 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 1.4822 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9128 -0.1436 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3430 0.8837 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 0.7068 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 0.1889 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2544 -0.6659 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 0.0576 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 -1.6905 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5766 -1.5878 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3154 -2.7269 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 -1.7790 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1406 -2.8504 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2496 -1.9589 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 -2.4686 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 2.8617 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 2.6620 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 -2.9808 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 -0.5674 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9961 0.9158 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3443 -0.6438 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 2 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1,6,6-trimethyl-2,7-dihydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
4.3 InChlKey
KKSJUZYYCHNUSC-JTQLQIEISA-N
4.4 Canonical SMILES
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)C
4.5 lsomeric SMILES
C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)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
