3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
3.5470 -1.8325 -0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 0.4414 0.6144 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8588 -0.5925 -0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2592 -0.1186 -0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0962 1.8611 -0.0570 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1445 1.3320 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 2.3023 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 -2.0279 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3982 -0.0223 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 -0.3313 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 0.5146 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -0.9834 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 -2.2447 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 2.9854 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -1.3059 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 -0.0166 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6201 0.5060 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 -0.4795 -0.6095 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1039 -0.4695 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 0.4210 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 0.0608 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 -0.6967 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 1.8315 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 1.7195 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 1.3358 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 3.2956 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 2.4029 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 -2.3691 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 -2.7172 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 -1.0167 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 0.6371 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0583 1.2218 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 -0.4444 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 0.8305 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8633 -0.9838 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 -0.5963 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -2.0267 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7577 -2.1717 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -3.2735 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 3.2068 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5920 3.9107 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6099 2.7506 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 -1.4526 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0763 0.9785 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -0.6935 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 1.5514 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3878 0.1678 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 0.4542 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -0.8490 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 0.5359 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 -1.1295 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4217 1.4682 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -2.3693 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 0.7975 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0462 -0.9589 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 53 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 52 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
4.2 InChl
InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18-,19-,20+/m1/s1
4.3 InChlKey
YBDUXZKWDIUNSG-IVDHNXQLSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC[C@@](C)(C=C)O)CCC=C2C)C
4.5 lsomeric SMILES
-
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
