3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
-0.8798 -1.7494 2.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3645 -3.6169 1.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 0.3154 0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 -3.4387 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 -1.7739 -0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 1.7793 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 2.4475 -0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 5.0554 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 -2.6124 -2.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 5.3711 -0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 1.9100 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4112 0.8669 0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 2.6378 0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9482 -2.9043 -1.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5674 -2.1482 0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1834 -0.6826 0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9361 -2.3618 -0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1284 -0.8303 2.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9723 -0.8547 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 -2.7880 1.3249 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8111 -2.8241 1.5880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4944 -1.5403 2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5756 -2.4381 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 0.4687 2.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 1.5396 -0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6217 2.6622 0.1973 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8087 -1.9471 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 4.0321 -0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2023 2.9814 -0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3868 4.1891 0.1668 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0215 -1.2065 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 3.0598 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1783 -1.2505 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 -0.4660 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3172 -0.5537 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1429 0.2310 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2995 0.1871 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 1.8199 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 0.5746 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3124 -0.0398 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7732 0.0198 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8799 -1.2088 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 -1.1493 -2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3942 -1.7635 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 -3.0684 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 -0.6497 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 -0.3603 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7079 -3.4458 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 -0.8901 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 -1.8514 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 -3.5176 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -2.0792 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 0.9534 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 1.1718 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 0.2689 3.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 -3.3203 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 1.4307 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 2.6283 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 4.2000 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 2.9092 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 4.3103 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 2.4672 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 3.0741 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 3.9601 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 4.9226 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 5.2673 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 -1.8214 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 -0.4037 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2153 -0.5916 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1165 0.8049 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2213 1.3233 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7001 0.3783 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9606 0.4830 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6997 -1.6833 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9545 -1.5706 -3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4899 -3.1460 -2.8166 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 56 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 62 1 0 0 0 0
8 28 1 0 0 0 0
8 65 1 0 0 0 0
9 27 2 0 0 0 0
10 30 1 0 0 0 0
10 66 1 0 0 0 0
11 32 1 0 0 0 0
11 38 1 0 0 0 0
12 37 1 0 0 0 0
12 71 1 0 0 0 0
13 38 2 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 45 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 35 1 0 0 0 0
33 67 1 0 0 0 0
34 36 2 0 0 0 0
34 68 1 0 0 0 0
35 37 2 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
36 70 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 72 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
42 44 2 0 0 0 0
42 74 1 0 0 0 0
43 44 1 0 0 0 0
43 75 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-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
4.2 InChl
InChI=1S/C30H32O14/c1-27-12-29(38)19-10-30(27,28(19,26(43-27)44-29)13-40-24(37)15-4-8-17(32)9-5-15)42-25-22(35)21(34)20(33)18(41-25)11-39-23(36)14-2-6-16(31)7-3-14/h2-9,18-22,25-26,31-35,38H,10-13H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
4.3 InChlKey
ICDRIPCQQSUIDZ-HRCYFWENSA-N
4.4 Canonical SMILES
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)O)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=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 牡丹皮 |
Tree Peony Bark |
Cortex Moutan |
7. 相关靶点
8. 相关疾病
