3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
1.7008 0.5787 -0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -2.4359 1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 2.0493 0.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 -0.5163 1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 -0.4922 -2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 4.7244 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 3.2966 -2.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 1.3990 0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 -3.3813 -1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 5.9965 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -5.1463 1.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 -2.7841 -2.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5360 -0.4449 -0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5085 -0.3442 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 -1.2654 -1.4208 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3682 4.0516 0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2092 2.9221 -0.9999 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1632 1.8702 -0.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0656 0.0127 0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6870 -1.3170 0.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7977 -2.5406 -0.8975 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8550 -3.2942 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4649 3.2634 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 -1.7652 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 -0.2524 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 0.6606 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 -0.2900 2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 5.0744 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 -0.7513 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 -0.9364 2.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5341 -4.5080 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -1.9491 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -1.1446 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0497 -0.1735 1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 0.5000 -2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 -0.6668 3.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3633 -0.0134 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3744 -1.4975 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 2.5435 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1796 2.0189 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8072 -1.6703 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 -2.2864 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 -3.6445 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 3.7816 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 2.9736 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9379 -1.9714 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -2.5283 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5836 0.7249 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5782 0.3691 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3896 1.6704 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6090 -0.5381 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -1.0136 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 0.7019 2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 4.6013 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2463 5.6364 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 -1.8342 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1024 -2.0200 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3971 -4.2047 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 -5.2247 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5819 -1.3304 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0085 0.9038 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8161 -0.2503 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 5.4053 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 2.4916 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 1.6097 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 -3.6228 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 1.5771 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 0.2083 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 0.3032 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1425 0.3946 3.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7739 -1.2180 4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 -0.9652 4.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 6.6400 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -5.9125 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 15 1 0 0 0 0
5 62 1 0 0 0 0
6 16 1 0 0 0 0
6 63 1 0 0 0 0
7 17 1 0 0 0 0
7 64 1 0 0 0 0
8 19 1 0 0 0 0
8 65 1 0 0 0 0
9 21 1 0 0 0 0
9 66 1 0 0 0 0
10 28 1 0 0 0 0
10 73 1 0 0 0 0
11 31 1 0 0 0 0
11 74 1 0 0 0 0
12 32 2 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 25 1 0 0 0 0
19 29 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 31 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 32 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 33 2 0 0 0 0
25 35 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 34 2 0 0 0 0
29 56 1 0 0 0 0
30 34 1 0 0 0 0
30 36 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C24H38O12/c1-12-7-14(27)8-22(3,4)24(12,32)6-5-13(2)34-20-18(17(29)16(28)15(9-25)35-20)36-21-19(30)23(31,10-26)11-33-21/h5-7,13,15-21,25-26,28-32H,8-11H2,1-4H3/b6-5+/t13-,15+,16+,17-,18+,19-,20+,21-,23+,24+/m0/s1
4.3 InChlKey
ZUOHPMUWXJPXFB-IJAFTANASA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)(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
