CAS号:29477-83-6-水仙环素 - Narciclasine-科华智慧

1. 主信息

英文名:	Narciclasine
中文名:	水仙环素
CAS编号:	29477-83-6
化学分子式：	C₁₄H₁₃NO₇
化学分子量：	307.25 g/mol
SMILES：	C1OC2=C(O1)C(=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	narciclasine

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	1mg	HPLC≥98%	640	点击购买	-20℃	现货	-
科华智慧	5mg	HPLC≥98%	1920	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 35 38 0 1 0 0 0 0 0999 V2000 3.9722 -1.6487 0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 1.0403 1.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 1.6416 -1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 2.3083 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 0.1184 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -3.1806 -0.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -2.2616 -0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -1.9182 -0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -0.7192 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3014 -0.6961 0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9120 0.6914 0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0589 0.4994 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 1.7426 -0.5437 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6999 1.5856 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 0.3891 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -0.8943 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -2.1008 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 1.5156 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 -1.0544 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 1.3278 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 0.0794 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 1.5345 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -0.8035 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -1.0028 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 0.6566 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 2.7487 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 2.4275 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -2.7407 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 2.5182 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 -1.6265 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 1.9075 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 1.8186 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 1.7065 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3859 1.8797 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 -2.1249 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 17 2 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

4.2 InChl

InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1

4.3 InChlKey

LZAZURSABQIKGB-AEKGRLRDSA-N

4.4 Canonical SMILES

C1OC2=C(O1)C(=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O)O

4.5 lsomeric SMILES

C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.13692 -1 0 0
M  V30 2 O 3.54913 -1.80902 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 2.59808 -0.5 0 0
M  V30 5 O 3.54913 -0.190983 0 0
M  V30 6 C 1.73205 -4.44089e-16 0 0
M  V30 7 C 0.866025 -0.5 0 0
M  V30 8 C 0.866025 -1.5 0 0
M  V30 9 C 1.73205 -2 0 0
M  V30 10 C 2.22045e-16 -2 0 0
M  V30 11 C 2.22045e-16 -3 0 0
M  V30 12 C -0.866025 -3.5 0 0
M  V30 13 C -1.73205 -3 0 0
M  V30 14 C -1.73205 -2 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 N -0.866025 -0.5 0 0
M  V30 17 C -0 -0 0 0
M  V30 18 O -1.11022e-15 1 0 0
M  V30 19 O -2.59808 -1.5 0 0
M  V30 20 O -2.59808 -3.5 0 0
M  V30 21 O -0.866025 -4.5 0 0
M  V30 22 O 1.73205 1 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 9
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 6
M  V30 8 2 6 7
M  V30 9 1 6 22
M  V30 10 1 7 17
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 1 10 15
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 12 21
M  V30 19 1 13 14
M  V30 20 1 13 20
M  V30 21 1 14 15
M  V30 22 1 14 19
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 2 17 18
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
黄水仙	Daffodil	Narcissus pseudonarcissus
石蒜	Shorttube Lycoris Equivalent plant: Lycoris chinen	Lycoris radiata [Syn. Amaryllis radiata]
铁色箭	Orange Lycoris	Lycoris sanguinea
亚洲文殊兰	Grand Crinum	Crinum asiaticum

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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