3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.5056 0.9639 1.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2472 1.0613 0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6354 0.6384 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 -0.9998 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4850 0.3999 0.2456 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9939 0.5416 -0.2970 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8273 -0.6413 0.3255 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8333 0.9067 -0.5807 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4675 1.5150 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 -1.0400 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -2.1452 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 -1.1825 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 0.0991 0.6150 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2186 -2.0078 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 -0.5438 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 -0.0156 -1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 1.8872 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 0.5633 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8497 0.8609 0.6605 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0853 2.0244 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8033 -0.4480 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 -1.5949 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 -0.8427 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 0.5218 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6698 -0.5592 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 1.7349 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5912 2.2318 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 2.1069 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 -0.9649 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -2.0184 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 -2.1977 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -3.1091 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 -1.2952 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 -2.1165 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 -2.1734 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7950 -2.8272 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 -0.3972 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 0.5501 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 2.7341 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3606 1.9904 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 1.1004 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 -0.4325 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 1.0772 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6892 0.9223 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4210 2.9620 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3507 2.1295 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8357 -1.1918 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 -0.9086 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8646 -2.6191 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 -1.4942 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1654 -1.4951 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4835 -1.7822 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9841 -0.9431 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6517 -0.0518 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 1.6903 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7285 0.5301 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5052 0.8433 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 55 1 0 0 0 0
2 19 1 0 0 0 0
2 56 1 0 0 0 0
3 21 1 0 0 0 0
3 57 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 21 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,6R,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol
4.2 InChl
InChI=1S/C20H34O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19+,20+/m0/s1
4.3 InChlKey
MGZCTUDLVVCKCA-LDEAWATRSA-N
4.4 Canonical SMILES
CC1(C2CCC34CCC(CC3C2(CCC1O)C)C(C4)(CO)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H](C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(CO)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
