3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.8337 -0.2619 0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 -2.0597 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 -0.6928 -1.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 -0.5884 0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 0.8943 0.6846 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3410 2.0565 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 2.4722 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 1.2641 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 0.4973 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 -0.0138 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 1.4115 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 -1.1294 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 0.0796 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 0.5502 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 -0.9725 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 0.2975 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 -0.2855 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 0.1850 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 -0.2329 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5868 -1.8273 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 0.3139 -2.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7358 -1.9580 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2752 1.1919 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 2.9126 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 1.7531 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 3.0146 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0806 3.1461 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4937 2.3970 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3608 0.0225 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -2.1215 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 0.8738 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 0.4919 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1730 0.2290 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 -1.2108 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7757 -1.4130 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 -2.8002 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6438 1.0450 -2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2369 0.8158 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7873 -0.1676 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 -2.2441 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2497 -2.6036 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8187 -2.0839 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 16 2 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 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
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene
4.2 InChl
InChI=1S/C18H20O4/c1-19-14-7-4-12-5-8-15(22-17(12)11-14)13-6-9-16(20-2)18(10-13)21-3/h4,6-7,9-11,15H,5,8H2,1-3H3/t15-/m0/s1
4.3 InChlKey
MZTMCSKWSQDRAX-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=CC2=C(CCC(O2)C3=CC(=C(C=C3)OC)OC)C=C1
4.5 lsomeric SMILES
COC1=CC2=C(CC[C@H](O2)C3=CC(=C(C=C3)OC)OC)C=C1
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
