3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-1.0318 1.0986 -3.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3301 2.3991 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 0.3788 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0767 0.0843 -1.2179 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2452 -0.8755 0.8308 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9757 -1.0758 -1.1381 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8624 -0.3388 2.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5464 1.4431 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 -2.0660 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 -2.1442 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2350 1.0551 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 -0.2762 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 1.3295 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 -1.7838 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 -0.5185 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 2.7773 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 -1.1089 2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 -3.1908 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6215 3.6943 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 -1.1685 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7346 -2.6449 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 -0.4011 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9874 -0.8823 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 -0.0680 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 1.1674 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4428 -0.5329 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0612 1.9380 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5440 0.2376 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3531 1.4732 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 0.6157 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -1.1655 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 -0.2853 2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 -3.0653 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9612 1.6456 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 -0.2652 -3.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 0.4448 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 -1.2680 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 -1.1692 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 -2.0486 -2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 -2.7434 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 0.5374 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9134 2.6926 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 3.3067 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 -2.1149 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5659 -0.5972 3.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8419 -1.2024 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 -2.8422 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 -4.0134 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5747 -3.6034 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 3.8751 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6401 4.6696 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6427 3.2988 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6204 1.8936 -3.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 -2.7964 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -3.1062 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8677 -3.2586 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 0.6617 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2033 -1.9344 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 1.5616 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6107 -1.4928 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9134 2.8975 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5501 -0.1242 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2105 2.0725 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 53 1 0 0 0 0
2 13 2 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 30 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 10 2 0 0 0 0
9 18 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 2 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 2 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
24 25 2 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
26 28 2 0 0 0 0
26 60 1 0 0 0 0
27 29 2 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,4R,5S,7aS)-3-ethyl-1,4,5,7-tetramethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
4.2 InChl
InChI=1S/C27H34O2/c1-7-22-15-19(3)23-20(4)17-26(5,27(6,24(22)23)25(28)29)16-18(2)13-14-21-11-9-8-10-12-21/h8-17,19,23-24H,7H2,1-6H3,(H,28,29)/b14-13+,18-16+/t19-,23-,24+,26+,27+/m1/s1
4.3 InChlKey
OPQNKFIXMSPDAA-RSTNLCSYSA-N
4.4 Canonical SMILES
CCC1=C[C@H]([C@H]2[C@H]1[C@@]([C@@](C=C2C)(C)/C=C(\C)/C=C/C3=CC=CC=C3)(C)C(=O)O)C
4.5 lsomeric SMILES
-
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
