3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 87 0 1 0 0 0 0 0999 V2000
-2.5168 1.2486 -2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3665 -2.8456 0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9881 -2.5023 -1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 1.1437 0.3701 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2551 0.8715 -0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9672 1.9521 0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5065 0.3911 -0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0906 0.4838 -0.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8697 0.0211 0.9797 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1575 1.8177 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 1.3307 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 2.3355 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 1.2255 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5622 1.1950 1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0188 -0.8848 1.5041 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2837 -0.2344 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 -0.7649 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 0.3352 -0.8025 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5278 2.1259 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 -2.0885 0.5621 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4166 -1.6722 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2875 1.4386 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7581 -1.3845 2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 -1.5217 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -0.6224 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 -0.1123 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 0.2011 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3138 -0.3130 1.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7314 1.1217 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4309 -1.1485 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8963 0.8559 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8624 -2.3672 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4884 -1.6323 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 0.2024 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 2.9056 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 -0.5900 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 -0.6153 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 2.9109 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1680 1.5548 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 0.8191 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2342 2.1933 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 3.1203 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 2.8154 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9909 0.8125 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4906 1.6084 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9511 -0.3068 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -0.4454 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 -0.0500 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.4668 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 -1.3491 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 1.3396 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 2.4891 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 1.9284 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 2.9529 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3564 -2.7549 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3900 -1.1829 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4658 -2.5686 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2280 0.9934 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4134 1.7129 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1625 2.3757 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8356 -1.9725 2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6701 -0.5521 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5802 -2.0084 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -1.4474 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 -1.9623 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 -1.5530 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 -0.1300 -2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -0.9260 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -0.8120 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1122 -3.3755 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 -2.6467 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8126 -0.9725 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5722 0.6774 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0632 2.0746 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9872 1.3491 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9567 -0.5253 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 1.5157 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 0.4950 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5871 1.4586 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3102 -3.0212 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6659 -2.9564 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1861 -2.0677 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2171 -2.2882 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0293 -2.1927 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0516 -0.7957 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 70 1 0 0 0 0
3 24 1 0 0 0 0
3 71 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
15 46 1 0 0 0 0
16 24 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 25 1 0 0 0 0
18 26 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
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 2 0 0 0 0
26 69 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 33 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
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,5S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]cyclopentyl]-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
4.2 InChl
InChI=1S/C30H52O3/c1-18(2)21(5)19(3)17-20(4)24-11-12-26(29(24,7)15-16-31)23-9-10-25-22(6)27(32)13-14-30(25,8)28(23)33/h17-18,20-27,31-32H,9-16H2,1-8H3/b19-17+/t20-,21-,22+,23+,24-,25+,26+,27+,29-,30+/m1/s1
4.3 InChlKey
XLUGFMOROJQIPO-FYGZUUNZSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CC[C@H](C(=O)[C@]2(CC[C@@H]1O)C)[C@@H]3CC[C@@H]([C@@]3(C)CCO)[C@H](C)/C=C(\C)/[C@H](C)C(C)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
