3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
1.4310 -1.0014 1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 1.3081 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 0.4019 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1857 1.2980 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 -0.1353 -0.0423 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6916 -1.6341 -0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4560 0.7099 -0.4758 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5674 -2.4582 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 0.3159 0.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4744 -0.9456 -0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7992 -2.2639 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 0.7451 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 2.1115 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 -2.2910 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 2.1319 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8867 -0.7402 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 3.3404 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 0.7203 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -1.6133 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 0.6340 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7235 0.2237 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 -3.5220 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 -2.2821 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -0.8585 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 -3.0916 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 -2.3621 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 -2.0275 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -3.3834 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 -2.0139 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9181 2.9961 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 3.2989 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 4.2418 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 3.4539 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -2.6821 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8235 -1.2872 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione
4.2 InChl
InChI=1S/C15H16O4/c1-7-6-10(16)15-11(7)12-9(8(2)13(17)18-12)4-5-14(15,3)19-15/h6,9,11-12H,2,4-5H2,1,3H3/t9-,11+,12-,14-,15+/m0/s1
4.3 InChlKey
BMKQABSFWXAOAI-BLSOKALJSA-N
4.4 Canonical SMILES
CC1=CC(=O)C23C1C4C(CCC2(O3)C)C(=C)C(=O)O4
4.5 lsomeric SMILES
CC1=CC(=O)[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4
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
