3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-0.9732 -3.0769 0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 -1.4906 1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 3.0487 -0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 2.5694 1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3391 -1.3557 -2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2180 0.6844 -0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2772 0.5886 -0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1097 -0.6647 -0.1310 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8893 -0.7406 -0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2971 -1.9686 -0.1912 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8633 -0.3587 1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4336 -0.8473 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 -1.8418 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 1.9046 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 1.6905 -0.8674 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9509 0.6293 0.7495 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3093 1.9800 0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3150 -0.7794 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 0.2474 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 1.1591 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5844 1.6374 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4628 -0.0216 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 -0.7740 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 -2.2062 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 -0.0130 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 0.4216 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -0.9489 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 -2.2472 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2124 0.0607 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5531 -2.8165 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 -1.6690 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5164 2.7918 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 2.0099 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 1.4532 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 0.7187 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 2.6626 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1302 -0.0021 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 0.2690 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5141 2.0131 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 0.3803 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 1.5119 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 2.0171 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1104 2.3325 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 -1.4821 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8807 -1.0262 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 0.2189 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 -2.3986 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0726 -2.2172 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 -3.0468 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0540 -2.9110 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 -1.1845 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8982 3.3311 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6623 2.6519 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4896 0.5408 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 -0.5522 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 50 1 0 0 0 0
2 11 1 0 0 0 0
2 51 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 17 1 0 0 0 0
4 53 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 19 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
4.2 InChl
InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1
4.3 InChlKey
NFENNPKUXFGPST-WEMBNSTNSA-N
4.4 Canonical SMILES
CC1(CCC(C2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)O)C
4.5 lsomeric SMILES
C[C@@]12[C@H](CCC([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O
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
