3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.4949 1.9084 2.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 0.7699 -1.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 -0.5428 -1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0304 1.3903 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 0.4351 0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6206 -0.8505 0.9765 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4979 -1.5973 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 -0.5153 -0.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3926 0.1105 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 0.5511 0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9623 -1.5594 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 1.6985 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9662 -0.8966 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8094 0.5776 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 -2.0576 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0105 -2.8549 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 1.5983 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 1.2854 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2600 0.5490 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 -0.5708 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -0.9538 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 -0.5936 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2787 1.0017 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8011 1.0696 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 -2.6448 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2749 -1.3666 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 2.5824 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -0.9770 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9459 -1.3841 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 -2.8218 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -2.4921 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 -1.2401 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 -3.6644 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8698 -2.6670 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -3.2372 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 2.3910 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 2.3476 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 2.7207 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5706 -0.5978 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 38 1 0 0 0 0
2 18 2 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5R,7S,10R)-2-formyl-10-hydroxy-6,6-dimethyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
4.2 InChl
InChI=1S/C15H20O4/c1-14(2)10-6-15(8(7-16)3-4-11(14)15)12(17)5-9(10)13(18)19/h5,7-8,10-12,17H,3-4,6H2,1-2H3,(H,18,19)/t8-,10+,11+,12+,15-/m0/s1
4.3 InChlKey
YTNAFGWXWZTUCM-GTLXJZANSA-N
4.4 Canonical SMILES
CC1([C@H]2CC[C@H]([C@@]23C[C@@H]1C(=C[C@H]3O)C(=O)O)C=O)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
