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
-1.0721 0.6149 -1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 -2.8618 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 -1.3624 -1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0688 -1.2422 1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0879 0.7840 1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 -0.6918 0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9881 0.6605 -0.4674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5659 0.8936 -0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3995 -0.4059 -0.5198 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9733 -0.6369 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 0.2606 1.5092 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6642 -1.8867 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 1.8462 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -1.6704 0.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9626 -0.2261 -0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1200 2.0865 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 -0.8935 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 -0.4268 0.4207 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7455 1.6925 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 1.2640 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 1.0359 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6266 2.2963 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 -1.4034 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1310 0.4153 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 -0.1425 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2264 -0.5590 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 -1.6326 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 -0.2542 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -2.7922 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 -2.1276 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 0.2477 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 2.7905 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 2.0215 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 -1.5979 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 1.9328 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 3.0236 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 -1.3313 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6118 2.3636 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 2.0467 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 1.7025 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 2.0233 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 0.4079 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 0.8484 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4733 1.2348 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 2.6665 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 3.0914 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 0.5238 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 -1.1388 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 -2.3085 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -1.6629 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7375 -0.2016 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7970 0.8442 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 1.2282 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1042 -3.5978 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 -1.2056 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 47 1 0 0 0 0
2 14 1 0 0 0 0
2 54 1 0 0 0 0
3 17 2 0 0 0 0
4 25 1 0 0 0 0
4 55 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 24 1 0 0 0 0
18 37 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
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,4S,5R,9R,10R,13R,14R)-3,10-dihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O5/c1-11-12-5-8-20(25)18(3)7-4-6-17(2,16(23)24)14(18)13(21)10-19(20,9-12)15(11)22/h11-14,21,25H,4-10H2,1-3H3,(H,23,24)/t11-,12-,13-,14-,17-,18-,19-,20-/m1/s1
4.3 InChlKey
JSIHLPUZVXXTHU-VDRBZVAGSA-N
4.4 Canonical SMILES
CC1C2CCC3(C4(CCCC(C4C(CC3(C2)C1=O)O)(C)C(=O)O)C)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2CC[C@]3([C@@]4(CCC[C@@]([C@H]4[C@@H](C[C@]3(C2)C1=O)O)(C)C(=O)O)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
