3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
0.3043 1.5000 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 0.9647 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 0.4203 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 0.5166 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 -0.6651 -0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 4.5607 -0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 5.5215 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6396 3.5567 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 -1.8663 1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5229 -2.4399 0.9617 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4061 -1.7390 -0.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3266 -3.0545 -1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3048 -1.3666 -2.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 2.2959 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0949 3.7716 0.2378 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3213 4.2260 -0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3673 3.2587 0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0177 1.8091 0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1195 -1.0687 0.6755 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7097 -1.2751 1.2782 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5724 -1.8059 -0.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6936 -0.4142 0.4994 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0850 -1.5901 -0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0248 -0.1225 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6619 1.7886 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1714 -2.0450 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 -0.4966 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 -1.1025 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9263 -3.0400 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4925 -1.7023 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 -2.7079 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -0.9183 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2927 -1.4006 -1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 -3.3697 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 2.1346 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2792 3.9383 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 4.3459 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 3.3861 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 1.6544 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4467 -0.0556 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 -0.8935 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -0.6569 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -1.7521 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1564 0.0000 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 1.8851 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4566 2.3680 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9059 -3.0775 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 -1.9819 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 -0.5019 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9983 -0.2125 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 -3.9518 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4164 -3.0460 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2566 -2.4278 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8478 -0.7078 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1548 -3.2396 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8124 -0.9739 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 4.4092 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 5.4446 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 3.4483 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2013 -1.9557 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6023 -2.1580 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 -4.4047 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 -2.8976 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5258 -3.8541 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 15 1 0 0 0 0
6 57 1 0 0 0 0
7 16 1 0 0 0 0
7 58 1 0 0 0 0
8 17 1 0 0 0 0
8 59 1 0 0 0 0
9 21 1 0 0 0 0
9 60 1 0 0 0 0
10 23 1 0 0 0 0
10 61 1 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
12 29 1 0 0 0 0
12 64 1 0 0 0 0
13 33 2 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
19 28 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
21 29 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 34 2 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
4.2 InChl
InChI=1S/C21H30O13/c1-2-9-10-3-4-29-17(27)11(10)5-30-18(9)34-19-15(25)14(24)13(23)12(33-19)6-31-20-16(26)21(28,7-22)8-32-20/h2,5,9-10,12-16,18-20,22-26,28H,1,3-4,6-8H2/t9-,10+,12-,13-,14+,15-,16+,18+,19+,20-,21-/m1/s1
4.3 InChlKey
JNPXCTROEJQHKD-APAPHXOESA-N
4.4 Canonical SMILES
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
4.5 lsomeric SMILES
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)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
