3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-1.0370 -1.7466 0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 1.8608 0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3764 0.4032 0.8178 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7147 0.2055 0.5850 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1106 1.5959 -0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6631 0.3021 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 -1.2174 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 -0.7405 -0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6414 1.6098 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 2.4931 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -0.6802 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 1.5868 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4158 -1.0152 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 -2.2777 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 0.6483 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -1.8058 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4316 0.7854 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -1.6413 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 -0.3659 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 0.4374 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 0.1443 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 1.1540 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 -0.5826 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -0.6080 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4728 2.2139 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8533 1.5231 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3374 3.3831 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 2.8875 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 2.5690 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 0.8917 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 1.4955 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 -0.2181 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -1.9311 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -0.8187 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4861 -1.9452 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 -3.2184 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4895 -2.5055 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 -2.7984 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 1.7616 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 -2.5157 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -0.2757 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R,12R,14S)-9,16,16-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
4.2 InChl
InChI=1S/C17H22O2/c1-16(2)11-8-9-17(3)13(10-11)15(19-16)12-6-4-5-7-14(12)18-17/h4-7,11,13,15H,8-10H2,1-3H3/t11-,13+,15-,17-/m1/s1
4.3 InChlKey
YTVCRPDMRTXKHT-HQHYIBOGSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3C[C@H]1[C@@H](C4=CC=CC=C4O2)OC3(C)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
