3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-4.3304 0.2653 -1.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 -1.5249 0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 -2.0617 -2.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1424 -2.8760 2.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3445 1.9361 2.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5419 0.7302 0.5989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 3.0659 -2.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5572 4.7092 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 -3.8514 1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2479 -1.2405 2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8010 -0.9184 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 -0.5011 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 -1.4490 0.8603 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3674 -0.6997 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 -1.5135 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7348 0.5820 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 1.2588 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 0.6485 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 0.7383 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 1.5137 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5162 -1.8769 -2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -2.6975 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 1.1436 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 -2.8787 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4308 1.4066 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0681 -1.4182 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 1.6935 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4096 0.4828 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0222 -2.8480 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 1.5100 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1920 0.9050 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9146 2.5297 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3687 2.7927 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 -1.5065 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 3.3542 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3348 -1.4041 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7335 -1.3860 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7955 -1.1798 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 -0.8042 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 1.0518 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 2.3973 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 -3.4959 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4333 0.4999 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -3.8023 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 0.9808 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -1.2545 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7498 2.1778 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8722 0.0247 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9153 3.4234 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4026 -1.6567 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 -2.9312 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 -3.7845 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 2.3311 3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7779 0.2964 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 2.3459 -2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0987 5.1158 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 29 1 0 0 0 0
4 52 1 0 0 0 0
5 30 1 0 0 0 0
5 53 1 0 0 0 0
6 31 1 0 0 0 0
6 54 1 0 0 0 0
7 32 1 0 0 0 0
7 55 1 0 0 0 0
8 35 1 0 0 0 0
8 56 1 0 0 0 0
9 29 2 0 0 0 0
10 36 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 29 1 0 0 0 0
13 39 1 0 0 0 0
14 21 2 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
16 23 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 27 2 0 0 0 0
18 28 2 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 32 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 33 2 0 0 0 0
25 45 1 0 0 0 0
26 34 2 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
30 31 2 0 0 0 0
32 35 2 0 0 0 0
33 35 1 0 0 0 0
33 49 1 0 0 0 0
34 36 1 0 0 0 0
34 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyl]oxypropanoic acid
4.2 InChl
InChI=1S/C26H20O10/c27-17-6-1-13(9-19(17)29)10-23(26(33)34)35-24(32)8-4-14-3-7-18(28)25-16(14)5-2-15-11-20(30)21(31)12-22(15)36-25/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1
4.3 InChlKey
AVGRZVZQTALJJF-VURDRKPISA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C=CC4=CC(=C(C=C4OC3=C(C=C2)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C=CC4=CC(=C(C=C4OC3=C(C=C2)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 |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 紫丹藤 |
Taiwan Tournefortia |
Tournefortia sarmentosa |
7. 相关靶点
8. 相关疾病
