CAS号:59653-37-1-脱水莫诺苷元 - Sarracenin-科华智慧

1. 主信息

英文名:	Sarracenin
中文名:	脱水莫诺苷元
CAS编号:	59653-37-1
化学分子式：	C₁₁H₁₄O₅
化学分子量：	226.23 g/mol
SMILES：	CC1C2C3CC(O1)OC2OC=C3C(=O)OC
来源：	-
结构类型：	-
其它名称或标识：	-

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%	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 30 32 0 1 0 0 0 0 0999 V2000 2.9477 -0.3754 -0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 1.5580 -0.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 2.0934 0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 0.3129 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -1.8046 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.0530 0.9523 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1632 -0.7096 0.0886 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6567 -0.6119 0.5958 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6163 -0.6262 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 1.4368 0.5406 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8537 0.2779 -1.4514 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1133 0.0563 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 -2.0975 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 1.3408 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -0.6090 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 -0.1887 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -0.1693 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -1.7549 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -0.0710 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -1.6303 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -0.2333 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 1.9775 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 0.4410 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -2.3266 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -2.7112 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -2.4068 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 1.9478 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6352 -0.9379 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 0.6469 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 -0.6125 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl 9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate

4.2 InChl

InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3

4.3 InChlKey

QGBCGMGBGAHJIT-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1C2C3CC(O1)OC2OC=C3C(=O)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 18 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.95265 -0.809455 0 0
M  V30 2 C 3.19335 0.191593 0 0
M  V30 3 C 1.97732 0.864782 0 0
M  V30 4 C 0.929592 0.0227437 0 0
M  V30 5 C 1.52174 0.0418387 0 0
M  V30 6 C 2.49622 0.872135 0 0
M  V30 7 O 3.695 0.208493 0 0
M  V30 8 O 2.49919 2.04937 0 0
M  V30 9 C 2.00492 2.04581 0 0
M  V30 10 O 1.06496 2.04581 0 0
M  V30 11 C -0.102368 1.02766 0 0
M  V30 12 C 0 0 0 0
M  V30 13 C -0.615603 -0.696916 0 0
M  V30 14 O -1.54351 -0.757314 0 0
M  V30 15 O -0.0993431 -1.47031 0 0
M  V30 16 C -0.51099 -2.3041 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 9
M  V30 5 1 3 4
M  V30 6 1 4 12
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 16
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
催吐萝芙木	-	-
黄瓶子草	Yellow Pitcherplant	Sarracenia flava
霹雳萝芙木	Perak Devilpepper	Rauwolfia perakensis
羊角面包	Maire Alstonia	Alstonia mairei
印度萝芙木	Java Devilpepper	Rauwolfia serpentina

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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