3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
-6.4822 -0.1744 1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7844 -2.5730 -1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6674 -0.2747 1.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3872 1.7781 -0.1757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7243 1.1970 0.3515 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6054 0.8601 0.5802 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5005 -0.3297 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0216 -0.5430 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1449 3.2536 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9856 1.6147 -0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0365 1.1596 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 1.6448 -1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 3.5316 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 2.6342 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 3.1349 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1979 0.9440 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 0.2256 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 0.1121 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3465 0.5389 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2385 -0.5989 0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2915 -0.3959 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0507 -2.1551 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4315 -0.1327 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7259 -0.0288 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0251 -1.8260 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7306 -0.7754 0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3101 -2.8958 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 -2.6205 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 -2.5913 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4572 -2.2808 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0057 -2.4334 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 1.4937 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 1.0749 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9795 -0.7962 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9084 -0.8058 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 -1.2155 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 -1.0020 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 3.5682 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 3.9194 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 1.3143 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 2.3099 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7109 1.9089 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 0.6276 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 3.3926 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 4.5857 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 2.8793 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 2.8975 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 3.5353 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4539 3.6499 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1564 3.4104 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 1.1653 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 -0.7971 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7628 -0.0869 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 1.5770 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3817 -0.4683 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4923 0.9628 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3669 -0.4909 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8780 1.0520 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9235 -0.2739 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7486 -0.5966 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7488 0.7609 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1451 -3.9799 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6004 -2.5905 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1547 -2.7324 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -2.3056 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -3.7132 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 -2.2401 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8359 -2.3312 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8432 -3.6729 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1207 -2.7734 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6736 -2.7015 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6858 -3.5404 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 -3.5020 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 -1.9123 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8599 0.6777 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 61 1 0 0 0 0
2 22 1 0 0 0 0
2 72 1 0 0 0 0
3 26 1 0 0 0 0
3 75 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 32 1 0 0 0 0
6 8 1 0 0 0 0
6 11 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 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 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 18 2 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
19 21 2 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 31 2 0 0 0 0
26 30 1 0 0 0 0
26 60 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,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]-2,3-dimethylhept-4-ene-2,3-diol
4.2 InChl
InChI=1S/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27-,28?/m1/s1
4.3 InChlKey
BPEQZNMKGFTMQE-LLWYEHBDSA-N
4.4 Canonical SMILES
CC(C=CC(C)(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/C(C)(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
