3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
0.1937 -2.7768 1.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 -0.6659 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 0.3262 -1.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 -1.0019 -0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -3.4314 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3544 0.9251 0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 1.5294 -0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0111 -1.6610 -1.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1770 -0.5409 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7534 2.2837 0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 3.5060 1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9657 -0.0345 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 -1.9778 0.8167 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2495 -1.3874 1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1044 -1.4671 -0.5968 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3045 -0.9061 -0.9321 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9004 -0.4805 0.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1375 -2.3736 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1813 -0.3746 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2510 0.2077 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9103 0.6996 -2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -0.0487 -0.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0589 0.4256 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8350 -0.7996 -0.4307 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0166 0.1664 -0.3414 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3731 1.9262 0.3947 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7393 1.2888 0.6586 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4864 0.0411 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 2.9696 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4318 0.9488 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8817 0.6911 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3598 -0.6182 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7761 1.7567 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7322 -0.8621 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1484 1.5128 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6265 0.2035 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -1.0872 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 -2.2927 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 -1.7145 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 0.5501 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 -1.5343 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 -2.7453 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 0.3563 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 0.5764 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 1.4417 -3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6142 -3.6452 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4987 0.4381 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7958 -1.4425 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2643 0.5746 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3500 2.4176 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 0.8919 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 -0.9741 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0502 -1.1091 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7525 3.7851 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 2.5140 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9817 -0.9314 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7122 2.6521 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 1.9616 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 4.1633 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7027 -1.4769 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4212 2.7836 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0995 -1.8838 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8348 2.3514 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4343 0.8149 0.1992 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 46 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 53 1 0 0 0 0
9 25 1 0 0 0 0
9 56 1 0 0 0 0
10 27 1 0 0 0 0
10 57 1 0 0 0 0
11 29 1 0 0 0 0
11 59 1 0 0 0 0
12 36 1 0 0 0 0
12 64 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 37 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 63 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] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
4.3 InChlKey
SKNVKBJSSSJNCI-UIBFFPKISA-N
4.4 Canonical SMILES
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=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)/C=C/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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 胡黄连 |
Picrorhizae Rhizoma |
- |
7. 相关靶点
8. 相关疾病
