3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 90 0 1 0 0 0 0 0999 V2000
1.2550 -0.8396 0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 1.6114 0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 -0.9008 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 -2.2127 1.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 1.6037 2.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 -4.6546 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1713 -3.6636 -2.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3204 -3.8907 1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 1.2139 -0.5693 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1231 2.6026 -0.0844 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4425 2.8046 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 1.1168 -0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8605 0.0800 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1305 1.5630 0.5408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6491 0.2367 -0.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9181 3.7540 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 1.0373 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 2.3864 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 -0.1407 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0372 3.0964 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 4.0449 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 3.5501 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 -0.6047 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4944 2.3287 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 -1.6627 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7468 -1.8521 -0.0954 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6463 -2.7949 0.6406 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2833 1.6273 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7427 -2.2787 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -3.6850 -0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4553 -1.5990 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -1.6731 -1.7336 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5329 -2.8494 -1.0283 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7468 1.6784 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4504 -3.5990 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 -0.7346 -2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6391 1.0276 2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2382 2.2721 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 2.6426 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 1.0430 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1396 -0.9008 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 0.0226 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 1.5518 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 0.1844 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6398 3.8916 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 4.6945 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 1.7623 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 0.0424 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 1.1279 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 0.0683 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 -0.9741 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 2.2277 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 3.9137 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 3.4068 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4110 4.9722 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 3.9522 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 4.1679 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 4.4308 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4665 -0.8641 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7096 0.1442 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9519 1.6115 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9487 3.2957 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7770 2.1375 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 -2.0825 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0273 -2.6684 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -3.3770 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4957 -1.4941 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2182 -2.3685 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 -4.2350 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1521 -0.7576 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0192 -2.4759 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7443 -1.3843 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -2.0385 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 -2.4951 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0613 -3.5480 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 -4.4153 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 -1.5458 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5463 -0.3306 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3450 0.1229 -2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 -1.2420 -3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 -5.1620 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5675 1.5480 3.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 -0.0175 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 1.0401 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4893 -3.9887 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3061 2.2992 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 2.7516 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7522 -4.7387 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 27 1 0 0 0 0
4 77 1 0 0 0 0
5 28 2 0 0 0 0
6 30 1 0 0 0 0
6 81 1 0 0 0 0
7 33 1 0 0 0 0
7 85 1 0 0 0 0
8 35 1 0 0 0 0
8 88 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 11 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 20 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 27 1 0 0 0 0
25 64 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 66 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 33 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
34 37 1 0 0 0 0
34 38 2 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4aS,5R,8aS)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C30H50O8/c1-16(2)27(35)38-26-21(37-28-25(34)24(33)23(32)19(5)36-28)15-30(8)20(11-9-17(3)13-14-31)18(4)10-12-22(30)29(26,6)7/h10,17,19-26,28,31-34H,1,9,11-15H2,2-8H3/t17-,19-,20+,21-,22+,23-,24+,25+,26+,28+,30-/m0/s1
4.3 InChlKey
WYHQXPLZIYETJY-MPKIYLQLSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2C[C@@]3([C@H](CC=C([C@H]3CC[C@H](C)CCO)C)C([C@@H]2OC(=O)C(=C)C)(C)C)C)O)O)O
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
