3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
1.4897 0.9768 -1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8672 -1.3233 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9782 -0.3737 -0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 -1.3210 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 0.1476 0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6721 1.6498 0.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4474 -0.6996 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8349 -0.3429 -0.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5096 2.4759 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 0.9288 0.2203 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8125 2.2417 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 -0.7247 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -2.1014 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9977 2.3252 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 0.7715 -0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3398 -2.1156 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 -0.7219 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 -3.3327 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 1.5395 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -0.5961 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 -0.2898 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 3.5388 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 2.3324 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 0.8692 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 3.0693 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 2.3011 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 2.0450 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9063 3.4156 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 2.0818 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 1.0346 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9728 -2.9772 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -4.2285 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4988 -3.4688 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 -3.2755 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 1.2420 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7816 2.6181 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 1.3440 0.0500 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 8 1 0 0 0 0
2 17 1 0 0 0 0
3 12 2 0 0 0 0
4 17 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 9 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 15 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 16 1 0 0 0 0
13 16 2 0 0 0 0
13 18 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 17 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,6S,7S,10S,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione
4.2 InChl
InChI=1S/C15H18O4/c1-7-6-10(16)15-11(7)12-9(8(2)13(17)18-12)4-5-14(15,3)19-15/h6,8-9,11-12H,4-5H2,1-3H3/t8-,9-,11+,12-,14-,15+/m0/s1
4.3 InChlKey
WLWQUBMOSXUFJB-YFRBHOLXSA-N
4.4 Canonical SMILES
CC1C2CCC3(C4(O3)C(C2OC1=O)C(=CC4=O)C)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC[C@]3([C@]4(O3)[C@@H]([C@H]2OC1=O)C(=CC4=O)C)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
