3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 85 0 1 0 0 0 0 0999 V2000
-2.9936 -1.1189 -1.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 -3.1183 -1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 -0.0411 1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 -5.1230 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -1.7516 0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 0.9077 -0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 2.2880 2.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 4.6694 0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 -0.2045 1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 4.1610 -1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 1.9231 -1.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 0.4251 -2.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1800 3.8619 1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6470 2.7006 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 -1.7100 0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8926 -1.3614 1.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7782 -3.1600 0.9813 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7828 -1.6197 -0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6413 -2.5245 2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 -3.7111 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7073 -1.7261 -1.0038 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9197 -3.1477 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2715 -1.0101 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 -0.9252 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2608 0.9167 0.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4028 2.2910 1.2704 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0792 -1.2336 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4968 3.3992 0.2214 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3391 1.8301 -1.3717 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3957 3.2605 -0.8301 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1941 -2.0959 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 1.6373 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3573 -2.1410 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 -2.8257 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 -2.9513 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0798 -3.6360 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 -3.6987 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 1.2455 -2.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 1.6323 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 2.5715 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 1.0419 -1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 2.9359 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6650 1.4063 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 2.3532 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 3.3771 2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -3.7195 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 -3.0965 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0821 -2.2395 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 -1.2316 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3617 -3.3705 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 -3.6132 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2787 -0.9352 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1841 0.0032 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 -0.2491 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9155 -1.6832 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 -0.4901 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6065 -5.4137 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1826 0.8704 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 2.4879 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 3.4036 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 1.5896 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 3.5538 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 1.5619 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 0.6141 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 2.3201 -3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3952 5.3496 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 3.9135 -2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 -1.5653 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 -2.7828 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3284 -3.0003 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 -4.2153 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0819 -4.3288 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 3.0446 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 0.3021 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 0.9472 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 3.3940 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 2.8985 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 2.6698 3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 4.2286 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 57 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 63 1 0 0 0 0
8 28 1 0 0 0 0
8 66 1 0 0 0 0
9 27 2 0 0 0 0
10 30 1 0 0 0 0
10 67 1 0 0 0 0
11 32 1 0 0 0 0
11 38 1 0 0 0 0
12 38 2 0 0 0 0
13 42 1 0 0 0 0
13 45 1 0 0 0 0
14 44 1 0 0 0 0
14 76 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
33 68 1 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 37 2 0 0 0 0
35 70 1 0 0 0 0
36 37 1 0 0 0 0
36 71 1 0 0 0 0
37 72 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 73 1 0 0 0 0
41 43 2 0 0 0 0
41 74 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 75 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-24(36)15-6-4-3-5-7-15)43-26-23(35)22(34)21(33)19(42-26)12-40-25(37)16-8-9-17(32)18(10-16)39-2/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1
4.3 InChlKey
WQDKJKKWQBBKSZ-DYMNNOMASA-N
4.4 Canonical SMILES
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC(=C(C=C7)O)OC)O)O)O)O
4.5 lsomeric SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C=C7)O)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川赤芍 |
Veitch Peony |
Paeonia veitchii |
7. 相关靶点
8. 相关疾病
