CAS号:10097-84-4-罗通定 - Rotundine-科华智慧

1. 主信息

英文名:	Rotundine
中文名:	罗通定
CAS编号:	10097-84-4
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：	延胡索
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	56	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	224	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	718	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 51 54 0 1 0 0 0 0 0999 V2000 4.5941 -1.3875 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 2.0772 0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 -0.2287 -0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 0.9178 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.3991 -0.1322 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3256 -0.1941 0.4028 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3496 1.0406 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -2.6248 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -0.1952 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -1.4642 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -2.6330 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -1.3712 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 0.9995 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -0.2081 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 0.9509 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -0.2294 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -1.3651 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 2.1611 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9895 0.9445 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -0.2107 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 0.9339 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 2.1275 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -1.6525 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 2.2468 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 0.1275 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 0.6363 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -0.1578 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 1.9524 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 1.1264 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 -2.7059 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.5094 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -2.3087 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -1.6431 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -3.5023 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.7374 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 1.8614 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -2.2698 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 3.0985 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 3.0373 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -2.6496 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -1.6323 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -0.9241 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 2.2926 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 1.4316 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 3.1901 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -0.5690 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 1.1515 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 0.0699 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 1.3992 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 -0.3546 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 0.6500 -1.1628 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

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

4.3 InChlKey

AEQDJSLRWYMAQI-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
夏天无	Decumbent Corydalis Rhizome	Rhizoma Corydalis Decumbentis
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