3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 81 0 1 0 0 0 0 0999 V2000
-2.4451 -1.7198 -0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 -4.2954 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8993 1.6304 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 -0.8270 0.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3277 -0.3608 1.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8928 -1.2108 0.9474 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4831 0.4469 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 -0.1022 2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 0.4168 0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2558 -1.4095 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2184 -2.0466 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 0.2798 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 0.1881 -0.6138 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1338 1.2942 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 -0.5007 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 -0.0760 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2290 1.4051 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1311 -2.3060 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -3.1996 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 1.8779 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 -0.8217 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5648 2.0404 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 -0.2060 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5400 0.5964 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3977 -0.1981 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6901 1.0094 -0.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8621 1.1265 -1.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3717 1.8493 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9673 0.8649 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4033 1.0078 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9423 3.2459 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 -1.2075 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 -2.1104 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0748 0.3615 3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 1.5111 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2099 -0.5078 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 0.7416 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2195 1.0823 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 -1.9399 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 -1.8030 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0035 -2.3857 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 1.2275 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 0.4893 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9110 -0.0296 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2805 0.7278 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 2.1415 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 0.2512 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 0.7383 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 -1.8397 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 -3.2650 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 -2.5331 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 -3.0256 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 -3.5831 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 2.7260 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -1.6486 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0993 -1.2780 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5363 2.5071 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7922 2.8606 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7162 -0.5870 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8546 -0.9548 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 -0.2702 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 1.3336 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4003 1.0351 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4433 0.0947 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1886 -0.9477 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8296 0.6817 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1322 1.7966 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 -5.0352 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5179 2.0129 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5412 0.4331 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4730 1.7908 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7190 0.1633 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6048 0.9632 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6940 1.5144 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0038 0.0303 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3155 0.8530 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1526 3.7590 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2277 3.8582 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8768 3.2045 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
2 68 1 0 0 0 0
3 26 1 0 0 0 0
3 73 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 19 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
4.2 InChl
InChI=1S/C28H48O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18-20,22-25,29-30H,7-8,10-17H2,1-6H3/t19?,20-,22+,23+,24-,25+,27+,28-/m1/s1
4.3 InChlKey
IWHGIUPHPWHJHD-SFEXJKSVSA-N
4.4 Canonical SMILES
C[C@H](CCC(C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2CC=C3C[C@H](CC[C@@]3(C2=O)C)O
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
