CAS号:595-05-1-蜡梅碱 - Calycanthine-科华智慧

1. 主信息

英文名:	Calycanthine
中文名:	蜡梅碱
CAS编号:	595-05-1
化学分子式：	C₂₂H₂₆N₄
化学分子量：	346.5 g/mol
SMILES：	CN1CCC23C4NC5=CC=CC=C5C2(C1NC6=CC=CC=C36)CCN4C
来源：	蜡梅
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	calycanthine

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	10mg	HPLC≥99%	1792	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 52 57 0 1 0 0 0 0 0999 V2000 1.6931 -2.0481 1.5192 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6931 -2.0478 -1.5199 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6281 0.5252 1.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 0.5256 -1.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -0.7656 0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3014 -0.7654 -0.7249 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9462 -0.7667 1.6817 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9461 -0.7663 -1.6819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2033 -2.0238 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -2.0233 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 0.4605 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 0.4609 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -2.1969 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -2.1972 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 1.0371 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 1.0369 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 0.9914 2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 0.9922 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -2.1796 2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -2.1781 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 2.1659 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 2.1659 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 2.1029 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.1037 -2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 2.6954 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 2.6950 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 -0.7840 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.7832 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 -1.9753 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -2.9413 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -2.9409 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -1.9745 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -3.2009 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -1.4936 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -3.2013 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -1.4942 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 0.9008 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 0.9011 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 0.5495 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 0.5505 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 -3.1553 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -2.1303 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -1.4009 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -2.1283 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -1.3994 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 -3.1537 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 2.6351 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 2.6353 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 2.5069 3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 2.5081 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 3.5643 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 3.5639 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene

4.2 InChl

InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1

4.3 InChlKey

XSYCDVWYEVUDKQ-GXRSIYKFSA-N

4.4 Canonical SMILES

CN1CCC23C4NC5=CC=CC=C5C2(C1NC6=CC=CC=C36)CCN4C

4.5 lsomeric SMILES

CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.65838 -0.908121 0 0
M  V30 2 N 1.27146 -1.52108 0 0
M  V30 3 C 2.07771 -1.05559 0 0
M  V30 4 C 1.27141 -0.590174 0 0
M  V30 5 C 0.806253 -1.39647 0 0
M  V30 6 C 0.806253 -0.46549 0 0
M  V30 7 N 0.120503 -0.253964 0 0
M  V30 8 C -0.472433 -0.658221 0 0
M  V30 9 C -1.06537 -0.253964 0 0
M  V30 10 C -1.71193 -0.565333 0 0
M  V30 11 C -1.76556 -1.28096 0 0
M  V30 12 C -1.17263 -1.68522 0 0
M  V30 13 C -0.526062 -1.37385 0 0
M  V30 14 C 5.34718e-16 -1.86196 0 0
M  V30 15 C 0.806297 -2.32712 0 0
M  V30 16 N 1.27153 -3.13337 0 0
M  V30 17 C 2.07779 -2.66788 0 0
M  V30 18 C 2.88399 -2.20232 0 0
M  V30 19 C 2.88391 -1.27134 0 0
M  V30 20 C 2.07761 -0.805922 0 0
M  V30 21 C 1.2714 -1.27149 0 0
M  V30 22 C 1.27149 -2.20247 0 0
M  V30 23 C -0.806253 -1.39647 0 0
M  V30 24 C -0.806253 -0.46549 0 0
M  V30 25 N 0 -0 0 0
M  V30 26 C 7.35238e-16 0.930873 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 14
M  V30 7 1 5 22
M  V30 8 1 5 6
M  V30 9 1 6 25
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 23
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 22
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 2 19 20
M  V30 27 1 20 21
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 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
加州夏腊梅	Californian Allspice	Calycanthus occidentalis
腊梅花	Wintersweet Bud	Chimonanthus fragrans [Syn. Chimonanthus praecox]
莲生桂子花	Bloodflower Milkweed	Asclepias curassavica
美国夏腊梅	Carolina Allspice	Calycanthus floridus

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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