3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
1.3876 2.0237 -1.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 -0.0076 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 0.1239 2.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 1.1140 0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 2.9527 -1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 -0.9203 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -1.2492 -1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1730 2.2711 0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2565 0.9155 -0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1534 -1.9416 -0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2968 -3.6444 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3458 -0.2063 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 1.4406 -0.8496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3056 0.5938 -1.0972 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2546 1.3629 0.6126 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0222 0.7937 1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7140 -0.0506 0.1918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8962 1.6960 -1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 0.4441 0.8378 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7110 0.0140 2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 -0.2263 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 0.3229 0.5035 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8414 -0.6496 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9793 1.1055 -0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2574 0.2667 -0.0608 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7809 -1.7726 -0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0126 -1.1201 -0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2993 -0.5322 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4476 -3.1072 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 -1.5477 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7752 0.5885 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5033 -1.4377 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1450 0.6985 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0091 -0.3146 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 0.0061 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 2.3653 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 1.6297 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -1.0927 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 0.9114 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 1.7400 -2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 -0.4944 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 -0.3137 3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 -0.7132 3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 3.6395 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 0.1469 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7577 1.4522 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6653 0.1889 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9397 -1.9541 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8871 -1.0230 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2584 -3.8323 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2225 -2.9836 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3756 1.9842 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0487 0.3513 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7514 -2.4282 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 1.3968 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0868 -2.7166 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 -2.9946 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1659 -2.2340 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5336 1.5773 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7918 -0.9950 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
8 52 1 0 0 0 0
9 25 1 0 0 0 0
9 53 1 0 0 0 0
10 27 1 0 0 0 0
10 56 1 0 0 0 0
11 29 1 0 0 0 0
11 57 1 0 0 0 0
12 34 1 0 0 0 0
12 60 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
4.2 InChl
InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
4.3 InChlKey
UXSACQOOWZMGSE-RWORTQBESA-N
4.4 Canonical SMILES
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
