3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
3.8902 -0.5746 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 -3.1899 -0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2293 -3.1786 2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 -4.0563 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 1.7790 0.9193 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0670 1.6424 -0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3046 0.8354 0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5262 0.1232 -0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5087 1.2333 1.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8823 -0.2075 -0.8644 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9420 3.1149 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -0.6247 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3436 -0.8315 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 2.5160 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 2.7603 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9934 0.8101 -0.4047 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8498 0.8564 0.6992 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2683 1.5078 2.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 2.2776 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 2.1249 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 -1.6381 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 -0.2502 -2.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 1.4668 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9954 1.2369 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3067 0.6901 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 0.4079 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2244 -0.8647 -0.8459 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4971 -1.7398 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1650 -2.0525 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 -0.2853 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5767 1.4148 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9726 -3.1048 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5038 -2.4155 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4495 -1.7836 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 1.0614 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7504 -0.0485 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 0.7387 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 3.8871 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 3.5309 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -1.2918 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -0.9543 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6430 -1.8772 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 -0.7072 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 3.5785 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5220 2.3156 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 3.3566 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 3.0227 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 0.6817 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 1.5305 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 0.5389 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9536 2.2817 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 2.6333 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 2.9263 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 1.5045 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 3.1561 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 2.1483 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2459 -1.9452 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 -2.3827 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6093 -0.7527 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 0.7359 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 -0.8159 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 1.6619 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 2.4194 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9625 0.9158 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0512 2.3151 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 0.7325 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7106 0.4722 -2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 0.5472 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 -1.1019 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 -1.0485 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 -1.6284 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1378 -1.3008 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2756 -0.2848 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3157 -0.0072 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5345 1.3025 -2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 2.1073 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5920 -2.6192 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 -3.3338 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -1.6241 -2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0479 -2.7018 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0865 -1.0160 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2374 -1.5134 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2727 -2.9586 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 -4.0749 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 29 1 0 0 0 0
2 83 1 0 0 0 0
3 32 1 0 0 0 0
3 84 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 28 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 26 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 30 1 0 0 0 0
25 31 2 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 32 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
4.2 InChl
InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
ZKBGKWZSOPPDSD-ZFQFSHTNSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C4(CCC(O4)C(C)(C)O)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@H](O4)C(C)(C)O)C)C)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
