3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
0.8689 1.6832 -0.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 -0.5739 -0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 0.9064 0.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 -0.2635 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 0.7091 -0.4425 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7543 -1.3670 0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6671 -0.1548 -1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 -1.5787 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 0.7500 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 -0.6173 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 -0.7031 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 0.2661 2.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 2.0645 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 -1.0013 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 -0.1199 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7069 -2.2783 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 0.1714 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -0.1391 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 -2.2623 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 -1.9902 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 0.1301 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3060 -1.5130 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 -1.0638 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0163 1.0658 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 0.6780 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -0.5362 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 1.9752 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 2.6508 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 2.6423 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -2.0281 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 0.0181 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
4.2 InChl
InChI=1S/C12H16O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h6,8H,4-5H2,1-3H3,(H,13,14)/b7-6-/t8-,12+/m0/s1
4.3 InChlKey
UVBOLVXQLDACCM-MSPACXIBSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C1(C)C)/C(=C/C(=O)O)/C2=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
