CAS号:483-34-1-四氢非洲防己碱 - (S)-Tetrahydrocolumbamine-科华智慧

1. 主信息

英文名:	(S)-Tetrahydrocolumbamine
中文名:	四氢非洲防己碱
CAS编号:	483-34-1
化学分子式：	C₂₀H₂₃NO₄
化学分子量：	341.4 g/mol
SMILES：	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)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：	tetrahydro-columbamine tetrahydrocolumbamine

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	5mg	HPLC≥95%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	2800	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 51 0 1 0 0 0 0 0999 V2000 4.3453 -1.4891 0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1916 0.1073 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 0.8111 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 2.2402 0.9954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -1.2956 -0.2263 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.5241 -0.1455 0.4763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1787 1.1376 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -2.5311 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 -0.0677 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 -1.4675 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -2.4052 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 1.0401 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 -1.1607 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -0.2115 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 1.0614 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -0.2837 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1467 -1.0832 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 2.1990 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 1.1251 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 0.0565 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 0.8761 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 2.1159 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 -1.9333 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6893 0.6403 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 0.6638 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -0.2519 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 1.9879 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 1.3656 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 -2.7441 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 -3.3855 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -2.2590 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 -1.7815 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 -3.2916 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -2.3771 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2436 1.9031 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 -1.9212 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 3.1726 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 3.0236 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 2.1008 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -2.9455 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 -1.9596 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 -1.2832 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 0.0134 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 1.6669 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7816 0.6463 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2382 1.5221 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1408 -0.2627 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5471 0.6179 -1.2267 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 20 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 39 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 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 38 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

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4. 国际命名与标识

4.1 IUPAC Name

(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol

4.2 InChl

InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1

4.3 InChlKey

KDFKJOFJHSVROC-INIZCTEOSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 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 -6.73037e-16 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 1.60982e-15 0 0
M  V30 7 C 2.59808 -0.5 0 0
M  V30 8 C 3.4641 2.9976e-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 3.94129e-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 0.866025 -0.5 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 O 0.866025 2.5 0 0
M  V30 25 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 23
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 24
M  V30 7 1 5 18
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 22
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 2 22 23
M  V30 28 1 24 25
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
白茅根	Golden-seal	Hydrastis canadensis
杜仲叶	Eucommiae Folium	-
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
黄柏	Phellodendron bark	Cortex Phellodendri
石榴皮	Pomegrate Rind	Pericarpium Grati
夏天无	Decumbent Corydalis Rhizome	Rhizoma Corydalis Decumbentis
鸦片	Opium	Papaver somniferum
延胡索	Corydalis tuber	Rhizoma Corydalis

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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