3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
2.7816 -1.2921 0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 2.5086 -0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 0.1383 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 -1.5156 0.7418 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7614 -0.1578 1.0454 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9871 -1.2892 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5886 -1.2146 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 0.2314 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9736 0.8093 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 -1.6886 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -2.0617 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 0.8393 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 -1.1561 -0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4461 0.3079 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2917 2.2615 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 0.9546 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3896 -0.0713 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 2.3962 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -2.2066 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9486 0.0895 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 -1.0778 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 -1.6913 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 -1.3099 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 -2.7792 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 -3.1351 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -1.9274 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 -1.7399 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 1.9307 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 0.5602 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -1.6992 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 2.5822 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 2.8807 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7740 3.4597 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7913 2.5794 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 3.0106 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 2.7391 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 23 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
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
4.2 InChl
InChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h9,11,13,16H,3-6H2,1-2H3/t9-,11-,13+,15+/m1/s1
4.3 InChlKey
MTQDWDRXGBDENC-RNKJKDHYSA-N
4.4 Canonical SMILES
CC1=C2CC3=C([C@H]4C[C@H]4[C@@]3(C[C@@H]2OC1=O)C)CO
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
