3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-3.7751 0.7591 -0.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 2.2851 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0489 0.0816 -0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 -1.2370 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2026 2.0385 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4602 0.1469 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8047 -2.1473 1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 -0.6489 -3.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 3.0321 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 3.5661 1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 -3.5704 1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 -1.4336 1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6946 -0.7893 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3784 0.8896 -1.2658 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0126 1.3281 -0.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6491 0.0310 -0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5143 1.0102 -0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0952 -0.5415 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -1.0039 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 2.3762 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7022 0.1843 0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1073 0.6258 -0.3437 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1764 -0.0674 0.5010 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9727 -1.2971 -2.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9343 -1.5752 0.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4827 -1.8749 0.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3561 2.7892 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 3.0626 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 -3.3709 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -0.7034 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 -0.5190 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 3.6685 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -1.1895 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6302 -1.0833 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0681 -0.5968 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5584 -1.4706 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4338 -0.4977 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9242 -1.3717 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3619 -0.8853 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6109 1.4950 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 1.7410 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 -0.1583 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 0.2547 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3940 -2.0093 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4927 0.5475 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 0.4317 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2250 0.3680 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1780 -2.0332 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9892 -1.3739 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 -2.3140 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 -1.5103 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 3.6044 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 -3.7721 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8165 -3.9232 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0561 2.2326 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4434 -0.2143 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5872 -1.7575 2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6059 -1.1755 -4.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 -4.5274 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 0.1817 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 4.7308 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 3.1737 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9118 3.5742 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9214 -1.8603 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3827 -0.3027 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2353 -1.8511 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7694 -0.1224 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6372 -1.6766 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1900 -1.0999 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 55 1 0 0 0 0
6 23 1 0 0 0 0
6 56 1 0 0 0 0
7 25 1 0 0 0 0
7 57 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
10 28 2 0 0 0 0
11 29 1 0 0 0 0
11 59 1 0 0 0 0
12 30 2 0 0 0 0
13 39 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 44 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 2 0 0 0 0
36 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4+/t16-,17-,19-,20+,21-,22+,23-,25+,26+/m1/s1
4.3 InChlKey
ABYPZHZWILXERF-BYMAQSFPSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2C1C(C=C2CO)OC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)OC(=O)/C=C/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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 |
| 白附子 |
rhizome of Giant Typhonium |
Rhizoma Typhonii |
| 白花蛇舌草 |
all - grass of Spreading Hedyotis |
Herba Hedyotis Diffusae |
7. 相关靶点
8. 相关疾病
