3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
7.0234 -0.2411 1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8654 -2.3627 -0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1157 -0.9928 -2.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6532 1.4877 0.2049 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9508 0.6880 0.4876 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3012 0.3147 -0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4711 -0.5325 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0213 -0.7084 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 2.4431 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 1.4464 1.1686 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7032 0.7914 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 2.2965 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 2.3931 -1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 2.0612 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2828 0.5074 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4659 2.6742 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 0.1652 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 -0.1530 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 -1.0399 0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1435 0.6363 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6687 -1.6852 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2535 0.0098 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7541 -2.7357 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0973 -0.6583 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6358 0.5089 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2185 -1.2143 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5442 -0.6034 -0.7456 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1140 -2.3232 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5369 -1.8285 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4745 -1.3449 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 0.3169 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0411 -0.1536 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5912 -0.3841 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -1.4316 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 -0.5186 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 -1.7299 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8776 3.4807 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 2.2099 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 1.7993 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 1.6778 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 2.7469 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 3.1216 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5626 3.3485 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 1.6354 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 1.9722 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 2.9030 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0794 1.0930 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 -0.2722 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4073 3.0936 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 2.4350 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 3.4809 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 -0.7746 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 -0.7746 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0850 0.6382 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7700 -1.8310 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 1.5458 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1726 0.5613 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2752 -3.2696 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4647 -3.4942 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 -2.2915 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2434 -0.1348 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7892 0.0829 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6412 -1.1511 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5723 1.3098 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0898 0.9413 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5675 -0.2263 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4446 -1.7079 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6811 -2.7516 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1643 -3.1427 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0265 -1.5763 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1081 -2.6433 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -2.2708 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 -0.5366 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1730 -1.2241 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 57 1 0 0 0 0
2 21 1 0 0 0 0
2 67 1 0 0 0 0
3 27 1 0 0 0 0
3 74 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
20 22 2 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 58 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 27 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 68 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
30 72 1 0 0 0 0
30 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
4.2 InChl
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25+,27-/m1/s1
4.3 InChlKey
FCKJYANJHNLEEP-WQUHCOROSA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric SMILES
C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
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
