CAS号:19622-83-4-7-脱氧水仙环素 - Lycoricidine-科华智慧

1. 主信息

英文名:	Lycoricidine
中文名:	7-脱氧水仙环素
CAS编号:	19622-83-4
化学分子式：	C₁₄H₁₃NO₆
化学分子量：	291.26 g/mol
SMILES：	C1OC2=C(O1)C=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	lycoricidine

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 34 37 0 1 0 0 0 0 0999 V2000 3.9198 -1.5437 0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 1.1219 1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 1.7530 -1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 1.9824 0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 -0.2587 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -3.3230 -0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -1.9609 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -0.7351 0.4174 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1980 -0.6225 0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7273 0.7952 0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8911 0.4443 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 1.8128 -0.5234 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4701 1.5703 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 0.2493 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -1.0652 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 -2.2194 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 1.3248 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -1.3054 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 1.0585 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -0.2190 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 1.1404 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -0.8385 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.9086 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 0.8244 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 2.8269 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 2.3833 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 -2.7474 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 2.3479 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -1.4650 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -2.3047 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 2.0106 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 1.9845 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 1.2713 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 1.4584 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 21 33 1 0 0 0 0 21 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-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

4.2 InChl

InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1

4.3 InChlKey

YYDLFVZOIDOGSO-KKBFJBPOSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 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 -1.69309e-15 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 -3.3997e-16 -2 0 0
M  V30 11 C -6.76489e-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 -8.84727e-16 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 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 7 17
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 12 21
M  V30 18 1 13 14
M  V30 19 1 13 20
M  V30 20 1 14 15
M  V30 21 1 14 19
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 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
大一枝箭	-	-
石蒜	Shorttube Lycoris Equivalent plant: Lycoris chinen	Lycoris radiata [Syn. Amaryllis radiata]
铁色箭	Orange Lycoris	Lycoris sanguinea
夏雪片莲	-	-

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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