CAS号:20261-38-5-白果新酸 - 2-Hydroxy-6-tridecylbenzoic acid-科华智慧

1. 主信息

英文名:	2-Hydroxy-6-tridecylbenzoic acid
中文名:	白果新酸
CAS编号:	20261-38-5
化学分子式：	C₂₀H₃₂O₃
化学分子量：	320.5 g/mol
SMILES：	CCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
来源：	银杏
结构类型：	简单酚类化合物
其它名称或标识：	6-n-TDSCA 6-n-tridecylsalicylic acid

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	576	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 55 55 0 0 0 0 0 0 0999 V2000 7.1998 -1.3234 -1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -2.5216 0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 -2.1765 -0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 0.4687 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3275 0.3244 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.4064 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 0.3079 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 0.5125 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.0897 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 0.4840 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0484 0.0093 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.5565 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3634 -0.2465 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 0.5567 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5784 -0.3114 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 0.7032 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8843 -0.5914 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2773 -0.4126 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 1.9841 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -0.2476 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2916 2.1492 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 1.0334 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -1.7551 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 -0.3326 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 1.4198 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 1.1461 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 -0.6054 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -0.5354 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 1.2210 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5965 1.2536 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 -0.4883 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 1.4428 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -0.3162 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0304 0.9087 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8119 -0.8382 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 -0.4361 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 1.3261 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8761 -0.7957 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 0.9453 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 1.4726 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -0.2743 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2867 -1.1888 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5225 0.5466 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 1.3842 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 -0.3442 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6714 0.6367 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4192 -1.0935 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8414 -1.5521 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0960 0.1909 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7160 -0.6260 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 2.8629 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6861 3.1466 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 1.1773 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 -1.0116 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -3.4226 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 51 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

2-hydroxy-6-tridecylbenzoic acid

4.2 InChl

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

4.3 InChlKey

VEPUCZUJLKAVNM-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 11.2583 -1.5 0 0
M  V30 2 C 11.2583 -0.5 0 0
M  V30 3 C 10.3923 -2.03171e-14 0 0
M  V30 4 C 9.52628 -0.5 0 0
M  V30 5 C 8.66025 -1.69309e-14 0 0
M  V30 6 C 7.79423 -0.5 0 0
M  V30 7 C 6.9282 -1.34337e-14 0 0
M  V30 8 C 6.06218 -0.5 0 0
M  V30 9 C 5.19615 -9.9365e-15 0 0
M  V30 10 C 4.33013 -0.5 0 0
M  V30 11 C 3.4641 -6.43929e-15 0 0
M  V30 12 C 2.59808 -0.5 0 0
M  V30 13 C 1.73205 -2.94209e-15 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 3.4518e-15 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O 5.1777e-15 -3 0 0
M  V30 21 C 1.73205 -2 0 0
M  V30 22 O 1.73205 -3 0 0
M  V30 23 O 2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 19
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 1 15 21
M  V30 18 2 16 17
M  V30 19 1 16 20
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 2 21 22
M  V30 23 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
白果	Ginkgo seed	Semen Ginkgo
银杏叶	Ginkgo Folium	-

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型