CAS号:486-39-5-衡州乌药碱 - Coclaurine-科华智慧

1. 主信息

英文名:	Coclaurine
中文名:	衡州乌药碱
CAS编号:	486-39-5
化学分子式：	C₁₇H₁₉NO₃
化学分子量：	285.34 g/mol
SMILES：	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
来源：	-
结构类型：	哌啶类生物碱
其它名称或标识：	1(R)-coclaurine coclaurine coclaurine, (+-)-isomer coclaurine, (R)-isomer

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≥98%	2000	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 40 42 0 1 0 0 0 0 0999 V2000 5.2783 -0.6103 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 -2.6859 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5641 -0.5696 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 1.9370 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 0.5257 0.1315 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1844 0.2151 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 1.2609 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 2.6994 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 2.8374 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 -0.3231 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 -1.1096 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 0.9707 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 -0.3885 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -1.3888 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 -0.3497 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -1.4035 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 0.5669 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 -1.4644 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 0.5061 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2461 -0.5096 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9436 -0.7162 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 0.3143 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 3.2770 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 3.1171 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 2.6322 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 3.8711 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -1.3540 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 0.0641 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 2.1245 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 -1.9447 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 1.7811 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -2.1510 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 1.3568 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 -2.2577 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 1.2544 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 -2.6990 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8965 0.2361 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 -1.5123 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 -0.9606 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0318 0.1673 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

4.2 InChl

InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1

4.3 InChlKey

LVVKXRQZSRUVPY-HNNXBMFYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O

4.5 lsomeric SMILES

COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -4 0 0
M  V30 2 O 5.19615 -3 0 0
M  V30 3 C 4.33013 -2.5 0 0
M  V30 4 C 3.4641 -3 0 0
M  V30 5 C 2.59808 -2.5 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 1.73205 -1 0 0
M  V30 8 N 1.73205 2.35922e-15 0 0
M  V30 9 C 2.59808 0.5 0 0
M  V30 10 C 3.4641 3.83027e-15 0 0
M  V30 11 C 3.4641 -1 0 0
M  V30 12 C 4.33013 -1.5 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 C 1.34369e-15 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 -3.2474e-15 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O -2.59808 0.5 0 0
M  V30 21 O 3.4641 -4 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 12
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 21
M  V30 7 2 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 13
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 13 14
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 17 20
M  V30 23 2 18 19
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
剑叶龙血树	Swordleaf Dracaena Equivalent plant: Daemonorops d	Dracaena cochinchinensis

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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