3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.9518 1.1078 0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 2.7271 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9942 2.1163 -0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2447 -2.4246 0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1848 -0.2188 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6338 -0.2687 -0.2157 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5172 -1.1984 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 -0.4826 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 -0.8482 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 0.4827 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 0.4849 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 1.5391 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 0.2953 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9482 -1.8226 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 0.8370 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2732 -1.4713 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6040 -0.1446 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 1.0235 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 -0.6027 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0963 0.8498 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2887 -0.7764 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8675 -0.0501 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9147 -1.1547 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 -0.4144 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 -1.0633 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 -2.2424 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 -1.5199 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 -0.3231 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 1.5252 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 0.3395 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -2.8563 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6410 0.1152 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1537 1.7251 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 -1.1741 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 1.4179 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 -1.4916 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9551 2.1445 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8394 -3.2846 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9586 -0.8458 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5249 -2.1715 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9437 -1.1617 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one
4.2 InChl
InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1
4.3 InChlKey
TYFJTEPDESMEHE-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCC2CC3=C(C(=CC(=C3)O)O)C(=O)O2
4.5 lsomeric SMILES
COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2
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
