3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
0.1236 -2.4680 0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 -1.5863 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8788 4.1778 -0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3636 3.6707 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 -1.8301 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 -5.8460 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5719 -6.3086 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 -4.1385 -1.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 0.0134 -0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 -1.9334 2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 2.3381 0.5776 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3139 2.6771 -0.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9387 3.4775 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 1.3676 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9884 3.9544 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4174 1.5567 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 2.8887 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 2.2245 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 0.1934 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 -4.8498 0.3115 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8716 -3.4700 -0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9657 -5.1312 -0.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9486 -3.9642 -0.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6925 0.2916 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 -2.6298 -0.6691 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8180 0.6240 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4737 1.8372 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 -0.0294 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5276 0.8279 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6202 4.4601 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3569 2.9302 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 -3.1180 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 5.0561 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 4.4234 -2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 -0.3236 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 -1.3634 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9938 1.7735 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 2.8831 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2246 0.9443 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 1.8872 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9739 1.8446 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 1.3112 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 3.6787 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 3.3290 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0160 2.2676 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5817 2.8934 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0905 -4.9161 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 -3.4253 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 -0.5160 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 -0.3294 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 -5.3586 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 -3.9479 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 -0.5434 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 0.4310 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 -2.5666 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 2.1104 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 0.5420 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 5.2197 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6997 5.0218 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5392 3.9553 2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0675 3.7492 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7113 2.4313 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4403 2.2419 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7808 -3.0967 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8794 -3.8490 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 5.2366 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 4.8319 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3098 5.9983 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 4.5032 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6139 3.7744 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7439 5.4118 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5236 4.9050 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7860 4.4909 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 -5.7862 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 -6.1318 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 -4.1544 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
2 35 1 0 0 0 0
3 13 1 0 0 0 0
3 72 1 0 0 0 0
4 15 1 0 0 0 0
4 73 1 0 0 0 0
5 32 1 0 0 0 0
5 36 1 0 0 0 0
6 20 1 0 0 0 0
6 74 1 0 0 0 0
7 22 1 0 0 0 0
7 75 1 0 0 0 0
8 23 1 0 0 0 0
8 76 1 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 27 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 29 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 32 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 35 1 0 0 0 0
27 56 1 0 0 0 0
28 29 2 0 0 0 0
28 36 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
4.2 InChl
InChI=1S/C26H40O10/c1-25(2,32)16-9-5-14(6-10-16)22(30)34-13-18-19(27)20(28)21(29)24(35-18)36-23(31)15-7-11-17(12-8-15)26(3,4)33/h5,7,16-21,24,27-29,32-33H,6,8-13H2,1-4H3/t16-,17-,18+,19+,20-,21+,24-/m0/s1
4.3 InChlKey
JOLLIDAUJSAZHE-SKNUFNKISA-N
4.4 Canonical SMILES
CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CCC(CC3)C(C)(C)O)O)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H]1CCC(=CC1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC[C@@H](CC3)C(C)(C)O)O)O)O)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
