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
-0.0715 1.5895 1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7129 2.9998 -0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 2.0581 1.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3281 -2.4733 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 -2.5768 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 -1.2721 0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 0.6371 -0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2159 0.6144 -0.4354 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9101 -0.7687 -0.4067 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7932 -0.5840 -1.2032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9008 0.7017 0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0794 1.6443 -1.0121 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4375 -0.9417 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2613 1.0766 1.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3693 -1.9484 -0.6016 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3229 -0.3787 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 -1.8448 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 1.1294 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 1.5468 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1502 0.1315 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 0.0475 -0.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9023 -0.8262 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 -2.3279 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4738 0.4990 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5925 -0.2895 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 1.5565 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4459 1.5274 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 -0.9077 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -0.5474 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 -0.2489 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 1.4381 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 0.2093 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -2.6705 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 -1.2892 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 0.3928 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 2.1133 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 1.2662 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9374 1.9496 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 2.2053 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 -0.1305 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2288 0.1304 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 -0.8369 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.5025 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 0.1843 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 -1.0861 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 -3.1426 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 -2.4121 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 -2.4978 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 3.5584 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 1.9845 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -3.3756 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6030 0.0709 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 2.1640 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 1.8504 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 49 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 15 1 0 0 0 0
4 51 1 0 0 0 0
5 17 2 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,2S,6R,8S,9S,11S,13S,15S,16R)-2,8,15-trihydroxy-5,5-dimethyl-7-oxo-14-oxatetracyclo[7.6.1.01,6.013,16]hexadecan-11-yl]prop-2-enal
4.2 InChl
InChI=1S/C20H28O6/c1-9(8-21)10-6-11-14-12(7-10)26-18(25)20(14)13(22)4-5-19(2,3)17(20)16(24)15(11)23/h8,10-15,17-18,22-23,25H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14-,15-,17+,18-,20+/m0/s1
4.3 InChlKey
FRSFYLCYQPJEMS-OAVCMRSZSA-N
4.4 Canonical SMILES
CC1(CC[C@@H]([C@]23[C@@H]1C(=O)[C@H]([C@@H]4[C@H]2[C@H](C[C@H](C4)C(=C)C=O)O[C@@H]3O)O)O)C
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
