3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.8297 1.7564 0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8042 1.5158 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 0.9164 -2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 0.9508 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -0.1320 0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8185 0.0321 0.8890 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0252 -1.6371 0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6515 -0.5508 -0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7578 0.1327 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0403 -0.4734 1.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5468 -1.7996 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 0.7827 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 -2.1791 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 -0.3509 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2205 -1.9956 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 0.4753 -0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1933 1.5256 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 0.6244 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1796 -0.7348 2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5767 0.9245 0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4874 1.9859 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 -0.2100 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -1.5589 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9692 -0.0005 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -2.2194 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 0.0539 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5288 -0.4093 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8470 1.1926 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7869 -0.6491 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 -2.6349 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -2.0368 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 1.8352 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 0.6468 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -3.2450 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 -1.6811 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7132 -2.2932 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 -2.7055 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4043 2.2213 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 1.6916 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 -0.2393 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8383 1.5048 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -1.8202 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 -0.4376 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1968 -0.5180 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 0.6647 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 2.9066 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2854 2.2853 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8439 -0.0824 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5117 -1.0884 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8724 -2.4538 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -1.8093 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 -1.3476 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9270 -0.9805 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7035 -0.0506 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 1.6368 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 1.9870 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4674 1.0016 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 0.8226 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 55 1 0 0 0 0
2 20 1 0 0 0 0
2 56 1 0 0 0 0
3 22 1 0 0 0 0
3 57 1 0 0 0 0
4 24 1 0 0 0 0
4 58 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 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,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol
4.2 InChl
InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
4.3 InChlKey
NOFOAYPPHIUXJR-APNQCZIXSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)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
