3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-1.8486 -0.9344 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 2.0053 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0984 -0.2574 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 1.0550 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 1.9831 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 1.2246 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7046 -0.1736 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 -0.0577 1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 -1.2097 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 -0.8764 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 1.9312 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 -0.1407 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 1.2570 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6089 -2.2835 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 -0.8153 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 -2.9389 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 -2.2051 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3731 2.4364 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 1.5632 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1011 0.8319 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 2.4429 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 2.7908 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2545 0.4347 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2837 -1.0215 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 0.5377 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 -1.4259 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1403 -2.1750 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1897 -0.7907 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 3.0171 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -2.8914 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 -0.2759 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 -4.0223 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 -2.7130 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 2.9455 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 1.5876 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 3.1429 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene
4.2 InChl
InChI=1S/C16H18O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-7,10H,8-9H2,1-3H3
4.3 InChlKey
OZVDAMFCGBFOHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2)OC)C
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
