CAS号:507-79-9-多花水仙碱 - Sekisanolin-科华智慧

1. 主信息

英文名:	Sekisanolin
中文名:	多花水仙碱
CAS编号:	507-79-9
化学分子式：	C₁₈H₂₁NO₅
化学分子量：	331.4 g/mol
SMILES：	CN1CC2(C3(C1CC(C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O
来源：	-
结构类型：	-
其它名称或标识：	tazettine

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 45 49 0 1 0 0 0 0 0999 V2000 0.4389 -2.7985 0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 -2.5389 -1.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 3.3175 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4441 2.1870 -0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7992 0.2633 0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 -0.8910 0.7737 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7536 -0.5167 -0.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5670 -0.1160 0.8562 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1476 -2.0172 -0.5215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6203 -2.0460 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 1.3849 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -0.3405 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 0.2597 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 1.8985 -0.3481 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5608 -1.4625 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 1.3233 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -2.8376 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -1.2763 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 0.9302 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -1.3183 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 1.0370 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 -0.0573 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 3.9261 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 1.6893 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -0.4013 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -3.0007 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 -1.9295 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 1.5851 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 1.9420 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -0.0708 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 1.6469 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 1.7947 -2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -3.3937 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -3.3923 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -1.9366 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -1.7946 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -0.3946 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -3.2619 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 1.8212 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -2.1765 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.5097 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 3.8585 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 4.9901 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 2.1884 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 1.9372 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,13S,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol

4.2 InChl

InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1

4.3 InChlKey

YLWAQARRNQVEHD-PBZHRCKQSA-N

4.4 Canonical SMILES

CN1CC2(C3(C1CC(C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O

4.5 lsomeric SMILES

CN1C[C@@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.16201 -1.37677 0 0
M  V30 2 N -5.44932 -0.670953 0 0
M  V30 3 C -5.44443 0.338092 0 0
M  V30 4 C -4.41706 0.333111 0 0
M  V30 5 C -3.57488 -0.166746 0 0
M  V30 6 C -4.42196 -0.675934 0 0
M  V30 7 C -4.42684 -1.68418 0 0
M  V30 8 C -3.58449 -2.1486 0 0
M  V30 9 C -2.71458 -1.69248 0 0
M  V30 10 C -2.70969 -0.684235 0 0
M  V30 11 O -3.59456 -3.11044 0 0
M  V30 12 C -2.65583 -3.32028 0 0
M  V30 13 C -2.70479 0.324809 0 0
M  V30 14 C -1.83373 -0.183749 0 0
M  V30 15 C -0.957768 0.31634 0 0
M  V30 16 C -0.952878 1.32499 0 0
M  V30 17 C -1.82395 1.83354 0 0
M  V30 18 C -2.6999 1.33346 0 0
M  V30 19 C -3.56519 1.83303 0 0
M  V30 20 O -4.41217 1.34176 0 0
M  V30 21 O 0.00791233 1.63202 0 0
M  V30 22 C 0.596824 0.813138 0 0
M  V30 23 O 0 -0 0 0
M  V30 24 O -5.277 0.843506 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 20
M  V30 6 1 4 5
M  V30 7 1 4 24
M  V30 8 1 5 10
M  V30 9 1 5 6
M  V30 10 1 5 13
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 11
M  V30 15 2 9 10
M  V30 16 1 11 12
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 15 23
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 21
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 21 22
M  V30 28 1 22 23
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

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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