CAS号:34444-37-6-去甲络石甙元 - Nortrachelogenin-科华智慧

1. 主信息

英文名:	Nortrachelogenin
中文名:	去甲络石甙元
CAS编号:	34444-37-6
化学分子式：	C₂₀H₂₂O₇
化学分子量：	374.4 g/mol
SMILES：	COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	8'-(R)-4,4',8-trihydroxy-3,3'-dimethoxylignanolide dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-furanone nortrachelogenin nortrachelogenin, (3R-cis)-isomer wikstromol

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2400	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 49 51 0 1 0 0 0 0 0999 V2000 0.5929 3.4850 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.7449 -1.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 4.3905 -0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -0.2111 0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 -1.6635 -0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -2.8847 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 -3.6265 0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 1.2315 0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9912 1.9833 -0.1425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9993 2.1635 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 1.0189 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.7081 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 3.4216 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 -0.0206 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 0.2848 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 0.3690 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -1.3519 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 -0.0332 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 -0.6861 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -0.5935 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -1.3509 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -2.3144 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -2.0037 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -1.9352 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -2.3361 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 -0.1917 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 -0.5982 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 0.2539 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 1.9938 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 2.1170 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 1.9574 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 0.6629 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 2.3791 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 1.9383 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.1484 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 1.4139 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 -1.6586 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 0.7746 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -0.4392 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -3.3562 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -2.7655 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 -3.7544 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -3.6750 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 0.1273 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7052 -1.1908 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 0.5193 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 -0.1737 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1527 0.1631 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5239 -1.0263 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 35 1 0 0 0 0 3 13 2 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 42 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

4.2 InChl

InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1

4.3 InChlKey

ZITBJWXLODLDRH-XOBRGWDASA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.80238 -0.998829 0 0
M  V30 2 O 5.82423 -0.790917 0 0
M  V30 3 C 5.1551 -1.53406 0 0
M  V30 4 C 5.46412 -2.48512 0 0
M  V30 5 C 4.79499 -3.22826 0 0
M  V30 6 C 3.81684 -3.02035 0 0
M  V30 7 C 3.50783 -2.0693 0 0
M  V30 8 C 4.17696 -1.32615 0 0
M  V30 9 C 2.52968 -1.86138 0 0
M  V30 10 C 1.86055 -2.60453 0 0
M  V30 11 C 2.06846 -3.58268 0 0
M  V30 12 O 1.20243 -4.08268 0 0
M  V30 13 C 0.459289 -3.41355 0 0
M  V30 14 O -0.518859 -3.62146 0 0
M  V30 15 C 0.866025 -2.5 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 C 6.66134e-16 -1 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -1.73205 -1 0 0
M  V30 20 C -1.73205 -6.66134e-16 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 C -0 -0 0 0
M  V30 23 O -2.59808 0.5 0 0
M  V30 24 O -2.59808 -1.5 0 0
M  V30 25 C -3.4641 -1 0 0
M  V30 26 O 7.77156e-16 -2 0 0
M  V30 27 O 6.44227 -2.69303 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 27
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 10
M  V30 12 1 10 15
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 16
M  V30 19 1 15 26
M  V30 20 1 16 17
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 19 24
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 24 25
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

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