3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-0.7038 0.2807 -0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 3.1664 -2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 3.7599 -1.5646 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6050 -1.1312 1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 2.0078 -0.2916 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6140 2.6625 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 1.7152 2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 1.3317 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 0.6056 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6364 -0.7197 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 1.5609 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 0.5871 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 -1.7804 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 3.0631 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 -0.1749 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 -2.7218 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 -1.2258 2.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6692 0.2657 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 -1.2469 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -2.0057 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3828 -0.8074 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 -1.5487 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 -2.3771 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 -3.6602 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2885 -1.6068 -2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 1.2308 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 3.1271 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9849 3.4865 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 1.3554 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 2.3032 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 0.9312 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 2.3342 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 -2.3724 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5422 -1.3067 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 -3.4221 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2640 -3.3141 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 -2.2018 2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 -0.5831 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 -1.3490 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0749 0.8413 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2043 -1.8169 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -1.0901 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 -2.3774 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 3.8512 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0964 -3.4441 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 -4.2022 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 -4.3507 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 -2.1864 -3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 -0.6563 -3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 -1.3819 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8142 -0.5209 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 44 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 51 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid
4.2 InChl
InChI=1S/C21H26O4/c1-14(2)6-4-7-15(3)8-5-9-18(21(23)24)20-13-16-12-17(22)10-11-19(16)25-20/h6,8,10-13,18,22H,4-5,7,9H2,1-3H3,(H,23,24)/b15-8+/t18-/m0/s1
4.3 InChlKey
XZFXVBWSDABZIS-KWJIGKFDSA-N
4.4 Canonical SMILES
CC(=CCC/C(=C/CC[C@@H](C1=CC2=C(O1)C=CC(=C2)O)C(=O)O)/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
