3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
2.9932 -0.7982 -0.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 3.9180 0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 1.6242 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7659 0.8756 1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9333 -1.6152 0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5514 -3.0393 -1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7341 1.9632 -1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 4.3035 -0.2492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 -3.7721 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4843 6.6466 -0.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 6.0376 0.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -1.6851 -0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 -6.3583 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 -5.5168 0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4851 2.4812 -1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6324 2.4835 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 0.1515 0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1490 -0.0202 0.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5488 -1.4549 0.5847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2166 2.8968 -0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8027 4.2809 -0.6409 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3075 2.9041 -0.4801 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7261 -2.4660 -0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0674 5.3629 0.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4470 5.2302 -0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1978 1.5424 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 -2.1447 -0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2065 6.2251 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -3.3680 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 -2.3702 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -4.7016 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 -2.7090 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -5.0433 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 -4.0414 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 -4.3703 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 -1.9925 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 -3.2337 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 -0.8173 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 0.2942 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 -0.8120 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7254 1.4042 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 0.2980 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8024 1.4061 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 -0.0003 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 0.2306 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 -1.6420 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 2.5456 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7838 4.4982 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 3.0634 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 -2.4971 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 5.2879 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 5.4030 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 1.7090 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 2.3016 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 -2.2934 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 6.0634 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 7.2592 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4357 0.6657 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4261 -0.9510 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 2.2584 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 5.1971 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6259 -3.7659 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 6.7250 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 5.1146 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -1.3300 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 -5.4746 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6970 -3.4729 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5885 -6.4746 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 0.3079 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 -1.6460 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8705 0.2885 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 3.1561 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 2.3059 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 58 1 0 0 0 0
5 19 1 0 0 0 0
5 59 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 60 1 0 0 0 0
8 21 1 0 0 0 0
8 61 1 0 0 0 0
9 23 1 0 0 0 0
9 62 1 0 0 0 0
10 24 1 0 0 0 0
10 63 1 0 0 0 0
11 28 1 0 0 0 0
11 64 1 0 0 0 0
12 32 1 0 0 0 0
12 36 1 0 0 0 0
13 33 1 0 0 0 0
13 68 1 0 0 0 0
14 35 2 0 0 0 0
15 41 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 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 24 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 67 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
4.3 InChlKey
LDTDRTSKWGQBAA-IPOZFMEPSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)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 |
| 京大戟 |
Peking Euphorbia Root |
Radix Euphorbiae Pekinensis |
| 络石藤 |
stem of Chinese starjasmine |
Caulis Trachelospermi |
7. 相关靶点
8. 相关疾病
