3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
4.1740 0.0107 -1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0436 2.4282 0.8637 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 -1.8619 -4.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 1.5212 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7655 -1.4589 2.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1903 0.8830 2.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5859 -1.6901 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0589 -1.0764 1.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6938 -2.9231 2.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 -3.9234 1.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1192 2.4792 -2.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3066 4.2466 -0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 0.3669 -0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8271 0.8771 -0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1120 -0.6567 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 -0.8064 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9801 0.8756 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 -1.4333 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 1.4846 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 -1.7209 -3.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -2.3598 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3423 -0.3010 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 2.0507 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 -2.5026 -3.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 -1.3266 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4202 -0.3027 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7734 2.0490 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1357 0.8724 1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 -1.5540 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 3.5613 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 -1.4021 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6515 -1.5946 1.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9457 -1.2602 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0396 0.2080 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -2.9362 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5305 0.6774 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6364 1.0947 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6181 2.0335 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7239 2.4508 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2148 2.9203 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 -0.0975 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6873 1.8790 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -3.0100 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7972 -1.2241 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 2.9755 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 -3.2366 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 -1.0387 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3221 2.9715 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6588 -2.5499 -4.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 -1.8270 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 4.2339 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2506 3.2450 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 4.0936 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4335 -0.8332 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8276 -1.5330 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0172 -1.8485 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1606 -2.1671 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5633 1.7807 2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0649 -0.0147 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0348 0.7411 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1909 3.1307 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7576 -3.7908 3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7448 1.7267 -3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7482 4.7056 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 49 1 0 0 0 0
4 19 2 0 0 0 0
5 26 1 0 0 0 0
5 57 1 0 0 0 0
6 28 1 0 0 0 0
6 58 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 31 2 0 0 0 0
9 35 1 0 0 0 0
9 62 1 0 0 0 0
10 35 2 0 0 0 0
11 38 1 0 0 0 0
11 63 1 0 0 0 0
12 40 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 19 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
20 24 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 29 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
36 38 1 0 0 0 0
36 59 1 0 0 0 0
37 39 2 0 0 0 0
37 60 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid
4.2 InChl
InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+/t21-,24-,25+/m0/s1
4.3 InChlKey
NFOCYHUCMXEHDG-PDLQCWERSA-N
4.4 Canonical SMILES
COC(=O)C1C(OC2=C(C=CC(=C12)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O)C4=CC(=C(C=C4)O)O
4.5 lsomeric SMILES
COC(=O)[C@@H]1[C@H](OC2=C(C=CC(=C12)/C=C/C(=O)O[C@@H](CC3=CC(=C(C=C3)O)O)C(=O)O)O)C4=CC(=C(C=C4)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 |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 天仙子 |
Henbane Seed |
Semen Hyoscyami |
| 知母 |
rhizome of Common Amarrhe |
Rhizoma Anemarrhee |
7. 相关靶点
8. 相关疾病
