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
-2.4559 2.4594 -1.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 -2.1307 0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 -3.0454 2.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3565 3.5896 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 -1.1726 -0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9209 -1.4289 -0.9736 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8150 0.2015 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2752 -2.8580 -0.9033 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8268 1.4118 -0.5414 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1768 -2.3283 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -0.2658 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -3.9232 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5626 1.0448 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 -3.7293 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 -1.1448 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1246 0.5514 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 -3.1205 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 -3.0593 -2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4521 2.0404 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9142 1.5991 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2096 1.9576 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 -2.2076 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2555 3.0517 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3350 1.2806 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 -1.0960 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2347 3.8213 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -0.6301 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 0.4754 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5589 0.8366 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 1.1606 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4597 1.8831 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5946 2.2072 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4775 2.5684 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 -1.3805 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 0.0325 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -2.2315 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 -2.2663 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 -0.1202 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 -0.4360 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 -4.9294 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 -3.9024 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 0.9765 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1743 1.8567 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -3.9470 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -4.4663 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8044 -0.7156 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 -0.5757 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 -2.1377 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 0.8963 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7610 -0.3329 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 -4.1078 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 -3.1176 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 -2.8454 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 -4.0966 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -2.4250 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8525 2.9463 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8676 1.3790 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 2.3705 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4050 2.5435 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 1.2139 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 3.1959 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2275 3.2601 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3312 0.4665 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2854 1.5139 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 -0.7362 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4057 4.6064 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2240 3.7111 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -1.0518 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5940 0.3195 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0114 0.8940 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1482 2.1578 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5983 2.7335 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2306 3.9494 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 61 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 22 2 0 0 0 0
4 33 1 0 0 0 0
4 73 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 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 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
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 21 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 27 2 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 70 1 0 0 0 0
31 33 2 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27+,28-,29+/m0/s1
4.3 InChlKey
LXORINFASUBZBQ-JXZRNQGZSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(C2CCC(=C)C=C)(C)O)C)COC(=O)C=CC3=CC=C(C=C3)O
4.5 lsomeric SMILES
C[C@@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCC(=C)C=C)(C)O)C)COC(=O)/C=C/C3=CC=C(C=C3)O
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
