CAS号:475-67-2-异紫堇定碱 - Isocorydine-科华智慧

1. 主信息

英文名:	Isocorydine
中文名:	异紫堇定碱
CAS编号:	475-67-2
化学分子式：	C₂₀H₂₃NO₄
化学分子量：	341.4 g/mol
SMILES：	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC
来源：	土沉香紫金龙瓜馥木山鸡椒
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	isocorydine isocorydine hydrochloride, (S)-isomer isocorydine, (R)-isomer isocorydine, (S)-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	20mg	HPLC≥98%	960	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 0.9248 2.4011 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 3.8097 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 1.1699 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -0.3750 0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -2.4058 -0.1971 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6002 -1.8631 0.1857 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5167 -0.3385 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -2.4976 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 0.4338 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -1.6734 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 0.2890 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -0.2273 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -1.9132 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.5438 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 1.6924 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 1.8268 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 -3.8361 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 2.4523 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -0.0413 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -2.7263 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 -0.8605 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -2.2002 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 2.6679 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 4.5679 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 0.1913 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -2.0833 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -2.3361 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -3.5788 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -1.7086 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -2.1262 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 0.3330 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -0.1957 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 2.4230 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 -4.0567 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -4.4362 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 -4.1921 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -3.7757 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 -2.8427 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 1.2781 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 1.7551 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 3.0505 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 3.4281 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 4.3901 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 5.6284 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 4.3158 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 1.0295 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -0.5680 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3327 0.5618 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 39 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 12 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 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 37 1 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

(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol

4.2 InChl

InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

4.3 InChlKey

QELDJEKNFOQJOY-ZDUSSCGKSA-N

4.4 Canonical SMILES

CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC

4.5 lsomeric SMILES

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)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 3.21401 -0.887199 0 0
M  V30 2 N 3.20425 0.0399573 0 0
M  V30 3 C 4.00012 0.504925 0 0
M  V30 4 C 3.9961 1.42573 0 0
M  V30 5 C 3.19038 1.89091 0 0
M  V30 6 C 3.18359 2.81647 0 0
M  V30 7 C 2.38359 3.27187 0 0
M  V30 8 C 1.58773 2.8069 0 0
M  V30 9 C 1.58235 1.88098 0 0
M  V30 10 C 2.39452 1.42594 0 0
M  V30 11 C 2.39486 0.490243 0 0
M  V30 12 C 1.59425 0.0224994 0 0
M  V30 13 C 0.798835 0.480951 0 0
M  V30 14 C 0.781736 1.41324 0 0
M  V30 15 C -0.0341974 1.86457 0 0
M  V30 16 C -0.833032 1.38362 0 0
M  V30 17 C -0.815933 0.451335 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 O -1.64311 1.83172 0 0
M  V30 20 C -1.66009 2.75732 0 0
M  V30 21 O -0.0511734 2.79017 0 0
M  V30 22 O 0.78963 3.26803 0 0
M  V30 23 C 0.789933 4.18976 0 0
M  V30 24 O 2.37842 4.19239 0 0
M  V30 25 C 1.57863 4.64816 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 24
M  V30 11 1 8 9
M  V30 12 1 8 22
M  V30 13 1 9 14
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 15 21
M  V30 23 1 16 17
M  V30 24 1 16 19
M  V30 25 2 17 18
M  V30 26 1 19 20
M  V30 27 1 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
白木香	Chinese Eaglewood	Aquilaria sinensis
白屈菜	Chelidonii Herba	-
白鲜树	Shortstamen Stephania	Stephania brachyandra
白药子	Radix Stephaniae Cepharanthae.	-
澄茄子	Mountain Spicy Tree	Litsea cubeba
番荔枝	Custard Apple	Annona squamosa
尖叶十大功劳	Oregon-grape	Mahonia aquifolium
丽春花	Corn Poppy	Papaver commutatum [Syn. Papaver rhoeas ]
南天竹子	Common Nandina Fruit	Nandina domestica
石榴皮	Pomegrate Rind	Pericarpium Grati

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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