3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.2939 -0.2147 -1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 0.4483 1.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4341 2.7561 0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 -1.7614 -1.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 -0.6188 0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3759 -0.2747 0.6279 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9784 0.6699 0.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7954 0.5710 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5267 0.4306 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 1.7967 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 1.9452 -0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6479 -1.8021 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3158 -1.4859 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7850 -0.9600 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -0.7616 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -2.0259 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 0.6999 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 -1.0498 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 0.1854 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 1.6749 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 -0.0048 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 0.1966 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 -1.0855 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2961 0.6705 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 1.0493 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9160 2.7502 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 1.5840 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 2.4927 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4816 -1.6430 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1290 -2.7321 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 -2.1785 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 -2.0525 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0060 -0.9798 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 -0.4923 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3316 -2.3845 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4793 -2.8220 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 1.4150 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -1.9532 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 -0.6501 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 1.0596 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 -0.0182 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5262 -0.6670 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1246 2.5494 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 1.9373 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3716 1.4918 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0575 -0.1422 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0108 3.6234 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 0.9729 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 -1.5017 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3582 -0.8753 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3874 -1.8590 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 0.9247 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 1.5676 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 -0.0957 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 46 1 0 0 0 0
3 11 1 0 0 0 0
3 47 1 0 0 0 0
4 14 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
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,9R,10S)-2,10-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadec-13-en-16-one
4.2 InChl
InChI=1S/C20H30O4/c1-12(2)13-6-9-20(23)18-8-5-7-17(3,4)14(18)10-15(21)19(20,11-13)24-16(18)22/h11-12,14-15,21,23H,5-10H2,1-4H3/t14-,15+,18-,19-,20-/m0/s1
4.3 InChlKey
JEZSQQHDMJUPCT-DOKOSKEHSA-N
4.4 Canonical SMILES
CC(C)C1=C[C@]23[C@@H](C[C@@H]4[C@@]([C@]2(CC1)O)(CCCC4(C)C)C(=O)O3)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
