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
5.7811 -1.8677 1.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8259 -2.2975 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0416 -0.9461 -2.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 1.5663 0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9942 0.7795 0.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2510 0.3943 -0.1227 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5427 -0.4955 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -0.6842 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 2.5914 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 1.5216 1.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6635 0.8561 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 2.2929 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 2.5686 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7778 2.1686 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 0.5962 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4666 2.8029 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 0.1834 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 0.0216 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 -0.8533 0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0996 0.6416 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6774 -1.5261 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1950 -0.0314 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6764 -2.4957 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -0.5194 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5885 0.4578 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1320 -1.2978 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4746 -0.6410 -0.7785 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0052 -2.3954 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4389 -1.9160 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -1.4757 1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 0.4728 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0986 -0.0123 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 -0.4062 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 -1.3656 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 -0.5588 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 -1.6895 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 3.6108 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 2.4130 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 1.8111 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 1.6226 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 2.7293 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 3.1186 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 3.5505 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 1.8605 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 2.1086 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 2.9660 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1310 1.1627 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 -0.2167 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3992 3.2207 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 2.6271 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 3.5875 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 -0.7808 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 -0.5969 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 0.8332 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9079 -0.2528 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 1.5797 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9508 -2.2884 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1374 -3.0140 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 -3.2852 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7800 -1.9889 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 0.0564 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8843 0.1813 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6909 -1.0285 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5441 1.3013 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0492 0.8282 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5059 -0.2807 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4755 -1.6912 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5658 -2.7615 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0361 -3.2560 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9311 -1.7290 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9940 -2.7152 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -2.4325 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 -0.6796 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0940 -1.1588 -2.0834 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
(3R,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-XRWYNYHCSA-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
