3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
7.1676 -0.2227 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2270 -0.2878 0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4873 -2.2956 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 1.6045 0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3138 1.1582 -0.2957 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0576 1.0347 -0.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0905 -0.2740 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 -0.3922 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 3.1331 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 1.2367 0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4039 1.3373 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 0.9912 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7769 3.5098 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 2.8216 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 2.6727 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 0.7286 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 0.4212 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -0.3234 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 0.7576 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.9421 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2157 -2.7904 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8722 -3.3071 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6618 -0.7631 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 -0.1596 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1903 0.2255 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 -1.5948 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8373 -0.5957 0.8295 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1766 -2.4631 0.4009 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6534 -2.0970 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -2.1242 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.7798 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 1.5566 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 -1.0432 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6866 -0.4439 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 -0.7825 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 -1.0877 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 3.5913 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 3.6030 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 0.6133 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7928 -0.0747 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 1.4908 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 1.0811 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 4.5973 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1262 3.2592 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4851 3.2752 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 3.0996 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 3.4064 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 2.7967 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 2.9210 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1110 1.2670 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 -0.6130 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 -0.8772 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 1.7891 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6001 -1.8061 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3516 -2.5618 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0912 -3.2157 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8456 -4.0787 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1077 -3.4037 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2930 1.2921 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7521 0.0841 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4026 -0.3142 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1113 -3.5256 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0789 -2.6497 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2291 -2.3967 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 -3.1975 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3423 -1.5303 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6222 -0.8180 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 -2.5672 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 27 1 0 0 0 0
2 67 1 0 0 0 0
3 28 1 0 0 0 0
3 68 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 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
18 23 1 0 0 0 0
18 52 1 0 0 0 0
19 24 2 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 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 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
4.2 InChl
InChI=1S/C27H38O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-24,26,28,30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,26+,27-/m1/s1
4.3 InChlKey
KKDBQSPKXAUHPH-NRCQPIEOSA-N
4.4 Canonical SMILES
CC(C=CC(=O)C1CC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/C(=O)C1CC1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)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
