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
-0.5530 -0.6162 -1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 2.5846 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 -2.3677 -0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1718 1.3114 0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 2.1934 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 2.0984 -0.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8071 1.2559 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 0.7473 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -0.1229 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 -0.4701 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 -1.0268 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 1.7265 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 -0.5476 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 0.8268 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 0.7201 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4299 -1.6564 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -0.4651 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 -1.5052 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 -1.6548 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 -3.0317 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 3.2225 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5434 1.9640 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2653 2.7858 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 2.7972 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 1.6406 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 -2.5906 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 3.4938 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8478 -2.4158 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8509 -1.0764 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 -1.7812 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0485 -0.4544 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 -2.5782 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 2.2835 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -3.8917 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 -3.3929 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 -2.3787 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 27 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 11 2 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 32 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
(6S)-1-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-3,6-diol
4.2 InChl
InChI=1S/C16H16O4/c1-9-12(17)7-10-8-13(18)11-5-3-4-6-14(11)20-16(10)15(9)19-2/h3-7,13,17-18H,8H2,1-2H3/t13-/m0/s1
4.3 InChlKey
SIOAIWJGWNUSDR-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=C(C=C2C[C@@H](C3=CC=CC=C3OC2=C1OC)O)O
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
