3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
0.3466 -0.6702 2.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 -2.5799 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 -2.6957 -0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 3.1084 0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9114 3.0786 -1.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -1.9411 -1.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9981 0.7287 0.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5379 0.7777 -0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2917 -0.4247 0.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6035 -0.5729 -0.4699 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2728 -1.3835 1.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8964 -1.8097 0.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1728 -0.7021 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3569 0.1018 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 1.9820 -0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9623 0.5613 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2892 2.1272 -0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3965 0.7527 0.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2524 -1.0394 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 2.0225 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 0.6282 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3111 1.8193 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 -0.3218 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -1.0835 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5605 -1.8027 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6405 -0.6613 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5256 0.6218 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 -0.5138 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 -2.3924 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 0.7999 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8086 -0.7300 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 2.2246 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 0.5962 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 1.3719 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 2.5508 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3355 0.9552 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 2.1339 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2394 2.8952 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 0.7921 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8693 0.5845 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 1.7466 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7853 2.7296 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5729 -2.0817 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 -0.3807 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 -1.1021 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 -2.7919 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 -1.8547 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -1.6078 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1927 -3.2699 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0488 -2.1972 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 3.8827 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 3.9188 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 -0.1155 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 -1.4838 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 49 1 0 0 0 0
3 12 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 1 0 0 0 0
5 52 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 29 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 22 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 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
(1S,2S,3S,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
4.2 InChl
InChI=1S/C20H28O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11+,12+,13+,14-,16+,18+,19+,20-/m1/s1
4.3 InChlKey
HLVWYILWVYNUAJ-AGVOTIIXSA-N
4.4 Canonical SMILES
CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C
4.5 lsomeric SMILES
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)O)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
