3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-3.4339 -0.9307 0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 -2.1903 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4614 2.9996 -0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1262 -1.7830 0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 1.3011 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 0.1755 -0.3247 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1511 -1.5400 0.3071 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2998 0.7915 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -0.5172 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 -1.0095 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 1.8031 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 -0.0317 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1784 1.3237 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1397 0.6261 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 -2.4700 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 -0.4721 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 2.2412 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8285 0.4442 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 1.7987 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2703 -2.5603 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 1.7661 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 2.0738 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 -0.1417 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 -2.1567 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 0.9035 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8369 -0.1924 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4038 1.4799 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 -3.1129 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 -3.1097 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 -1.9106 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 3.3028 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8625 0.1102 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3637 2.5111 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3352 -3.6137 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 -2.2816 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 -2.4312 -1.5109 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 10 2 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
4.2 InChl
InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9-/m0/s1
4.3 InChlKey
IAJIIJBMBCZPSW-IUCAKERBSA-N
4.4 Canonical SMILES
CC1CC2=C(C(O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
4.5 lsomeric SMILES
C[C@H]1CC2=C([C@@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
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
