3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-1.5559 -1.2592 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8516 -1.2328 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 -0.6813 0.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5203 -0.2749 -0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1328 0.9894 0.4049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9575 0.2090 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 2.2812 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2759 -2.0806 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 2.4193 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 1.5538 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 -0.6830 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 0.7959 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4904 -2.0661 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 -0.6629 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 -3.3125 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 2.3267 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4761 1.6781 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 -0.6337 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 -0.1807 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 0.9127 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 3.1347 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 2.3599 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 2.2255 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 3.4732 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -0.5971 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 -0.4520 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -2.9473 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 -3.2563 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 -4.2055 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 -3.4543 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 1.6936 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 2.9001 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 3.0256 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2855 2.7448 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 1.3617 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 16 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 14 1 0 0 0 0
12 17 2 0 0 0 0
13 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,12-14H,3-4,6-7H2,1-2H3/t12-,13-,14-/m0/s1
4.3 InChlKey
AVLOGKPJWQCTLP-IHRRRGAJSA-N
4.4 Canonical SMILES
CC1=C2CC=C(C2C3C(CC1)C(=C)C(=O)O3)C
4.5 lsomeric SMILES
CC1=C2CC=C([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
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
