3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
3.3365 1.7366 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1139 -1.4750 -1.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 -1.3607 1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0357 -0.0595 0.5281 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4701 -0.4746 0.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1570 -2.5103 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 -1.8667 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 0.4697 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 1.2279 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 -1.4337 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 -1.5151 2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 2.4011 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 -0.0557 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 0.6787 -2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -1.2515 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2042 -0.8632 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2043 2.2471 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 0.1909 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 1.6378 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7572 1.8915 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 -2.1388 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 2.5232 1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4713 0.1065 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 -0.5465 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 -3.0739 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 -3.2462 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 -2.4671 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 -1.8615 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9686 1.5308 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 1.0571 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 -0.6572 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 -2.4008 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 -1.4005 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 -2.5082 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 -0.7901 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7625 2.5614 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 3.3242 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 -0.2217 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0601 0.6787 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4722 -0.9895 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 1.1757 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -0.2307 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 1.3646 -2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 -0.4591 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 2.3400 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 0.1488 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9616 -0.0358 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 1.8957 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 2.3067 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 1.7380 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7831 -2.5731 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0849 -1.9351 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 -2.8965 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7619 1.7609 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0554 2.5494 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6881 3.4991 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 45 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,6R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,4,6,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-one
4.2 InChl
InChI=1S/C20H34O2/c1-14-7-6-8-15(2)18(21)13-20(5)12-11-16(19(3,4)22)17(20)10-9-14/h7,15-17,22H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17+,20-/m1/s1
4.3 InChlKey
HPQXZKOVWDKSKC-NPAHFKTCSA-N
4.4 Canonical SMILES
C[C@@H]1CC/C=C(/CC[C@H]2[C@@H](CC[C@@]2(CC1=O)C)C(C)(C)O)\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
