3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
8.0473 -2.5448 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9060 -0.9022 -2.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8687 1.4921 0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1731 0.6854 0.4762 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0821 0.3345 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7076 -0.5828 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -0.7488 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 2.5162 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3051 1.4103 1.1900 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4891 0.8177 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4290 2.2253 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 2.5123 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 2.1320 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5403 0.5137 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6724 2.7013 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 0.1615 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1521 -0.0945 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3366 -1.0033 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 0.6402 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9900 -1.7287 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0299 -0.0162 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4181 0.4941 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6098 -0.7582 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0177 -2.6751 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 -1.2837 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3250 -0.5910 -0.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8748 -2.3677 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3027 -1.8666 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 -1.4732 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5261 0.3676 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 -0.0769 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 -1.4594 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8374 -0.4965 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -1.7509 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 -0.6143 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8264 2.3261 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 3.5338 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 1.7030 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 1.5560 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 2.6730 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 3.0438 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 1.8014 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 3.4959 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 2.9336 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 2.0837 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2723 -0.2965 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3102 1.0994 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 3.4849 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 3.1174 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 2.5309 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 -0.8052 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 -0.6831 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 0.7066 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1044 -0.4152 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0134 -1.7569 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 1.5805 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 1.3371 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8666 0.8713 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1692 -1.2990 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8540 -0.1434 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3288 -0.0949 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2119 -2.1374 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5375 -3.2853 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5720 -3.3774 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3512 -0.2150 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 -2.7402 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9140 -3.2280 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4784 -2.9979 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8734 -2.6571 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7852 -1.6724 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2239 -2.4301 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 -0.6861 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9617 -1.1292 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 68 1 0 0 0 0
2 26 1 0 0 0 0
2 73 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 30 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 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 12 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 13 1 0 0 0 0
10 16 2 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 56 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 25 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 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
4.2 InChl
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
4.3 InChlKey
JWUBBDSIWDLEOM-DTOXIADCSA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)(C)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
