CAS号:3520-14-7-右旋四氢巴马汀 - D-Tetrahydropalmatine-科华智慧

1. 主信息

英文名:	D-Tetrahydropalmatine
中文名:	右旋四氢巴马汀
CAS编号:	3520-14-7
化学分子式：	C₂₁H₂₅NO₄
化学分子量：	355.4 g/mol
SMILES：	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	(+-)-isomer of tetrahydropalmatine (R)-isomer; corydalis B of tetrahydropalmatine (S)-isomer of tetrahydropalmatine 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine corydalis B

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

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 54 0 1 0 0 0 0 0999 V2000 4.5940 -1.3875 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 2.0768 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 -0.2281 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0185 0.9181 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -1.3990 0.1324 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3256 -0.1941 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3495 1.0407 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -2.6248 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -0.1952 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 -1.4638 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -2.6329 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -1.3710 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 0.9995 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -0.2081 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 0.9507 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -0.2296 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -1.3650 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 2.1607 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 0.9443 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 -0.2106 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 0.9336 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 2.1272 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -1.6518 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 2.2454 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 0.1284 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 0.6361 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -0.1578 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 1.1266 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 1.9525 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -3.5093 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -2.7061 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 -1.6419 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 -2.3088 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 -2.7372 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -3.5021 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 1.8611 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -2.2695 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 3.0980 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 3.0368 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -0.9231 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9751 -1.6317 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -2.6489 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 2.2909 -2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 3.1887 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8828 1.4300 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0693 -0.5682 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5434 0.0713 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 1.1522 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 -0.3551 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 1.3985 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7658 0.6503 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(13aR)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

4.2 InChl

InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1

4.3 InChlKey

AEQDJSLRWYMAQI-QGZVFWFLSA-N

4.4 Canonical SMILES

COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

4.5 lsomeric SMILES

COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -2.5 0 0
M  V30 2 O 0.866025 -1.5 0 0
M  V30 3 C 1.56122e-15 -1 0 0
M  V30 4 C -0.866025 -1.5 0 0
M  V30 5 C -1.73205 -1 0 0
M  V30 6 C -1.73205 -2.05391e-15 0 0
M  V30 7 C -2.59808 0.5 0 0
M  V30 8 C -3.4641 -3.21965e-15 0 0
M  V30 9 C -4.33013 0.5 0 0
M  V30 10 C -4.33013 1.5 0 0
M  V30 11 C -5.19615 2 0 0
M  V30 12 C -6.06218 1.5 0 0
M  V30 13 C -6.06218 0.5 0 0
M  V30 14 C -5.19615 -4.38538e-15 0 0
M  V30 15 C -5.19615 -1 0 0
M  V30 16 C -4.33013 -1.5 0 0
M  V30 17 N -3.4641 -1 0 0
M  V30 18 C -2.59808 -1.5 0 0
M  V30 19 O -6.9282 2 0 0
M  V30 20 C -7.79423 1.5 0 0
M  V30 21 O -5.19615 3 0 0
M  V30 22 C -6.06218 3.5 0 0
M  V30 23 C -0.866025 0.5 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 O -0.866025 -2.5 0 0
M  V30 26 C -1.73205 -3 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 24
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 25
M  V30 7 1 5 18
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 23
M  V30 11 1 7 8
M  V30 12 1 8 17
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 2 9 10
M  V30 16 1 10 11
M  V30 17 2 11 12
M  V30 18 1 11 21
M  V30 19 1 12 13
M  V30 20 1 12 19
M  V30 21 2 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 19 20
M  V30 27 1 21 22
M  V30 28 2 23 24
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END

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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

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6. 相关药材

中文名称	英文名称	拉丁文名称
齿瓣延胡索	Toothedpetal Corydalis	Corydalis remota [Syn. Corydalis bulbosa var. typi
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
关黄柏	Phellodendri Amurensis Cortex	-
金不换	Chinese Stephania	Stephania sinica
菊花黄连	Yellowflower Corydalis	Corydalis pallida
青风藤	Caulis Sinomenii	-
沙苑子	Flatstem Milkvetch Seed	Semen Astragali Complati
石榴皮	Pomegrate Rind	Pericarpium Grati
天仙藤	Dutchmanspipe Vine	Herba Aristolochiae

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型