CAS号:509-24-0-宋果灵 - Songorine-科华智慧

1. 主信息

英文名:	Songorine
中文名:	宋果灵
CAS编号:	509-24-0
化学分子式：	C₂₂H₃₁NO₃
化学分子量：	357.5 g/mol
SMILES：	CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C
来源：	乌头
结构类型：	托品烷类生物碱
其它名称或标识：	songorine songorine hydrochloride

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%	5500	点击购买	-	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 57 62 0 1 0 0 0 0 0999 V2000 -0.8694 -2.9326 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 1.7104 -1.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 -2.1329 -0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 0.1697 1.2377 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6275 -0.6205 -0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3130 0.7146 0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0870 1.3110 0.6102 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9274 0.0344 0.9392 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9563 -0.5595 -0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2294 0.5001 -1.3478 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6755 1.8040 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 0.4639 -1.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2192 -2.0157 -0.7060 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0640 0.3388 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 1.6253 -0.3285 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7432 -1.7938 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 0.8009 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -0.9303 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 -0.1287 1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7381 -2.0619 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 0.9495 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 -1.4237 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 1.4926 -2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.7747 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 1.2830 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 0.6266 2.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 2.0737 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -0.5596 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 -0.4129 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 0.3878 -2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 2.5713 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 2.2825 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -2.3899 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -0.4349 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 1.2176 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 2.6333 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -2.5673 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 -2.2267 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 0.4798 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.8896 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -1.1108 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -0.9633 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 -0.2564 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 -2.0641 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 -3.0231 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 2.5199 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 1.4479 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 1.2988 -3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 1.8331 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.2658 3.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -3.8110 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 2.3902 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 2.0904 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 0.7547 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 1.2649 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3777 -0.4114 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 0.9239 4.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 51 1 0 0 0 0 2 15 1 0 0 0 0 2 52 1 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 22 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 21 25 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one

4.2 InChl

InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1

4.3 InChlKey

CBOSLVQFGANWTL-DVPYZRQCSA-N

4.4 Canonical SMILES

CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C

4.5 lsomeric SMILES

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C

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 3.30303 1.98329 0 0
M  V30 2 C 2.49228 1.84883 0 0
M  V30 3 N 2.49212 1.027 0 0
M  V30 4 C 3.20373 0.615897 0 0
M  V30 5 C 3.20357 -0.206446 0 0
M  V30 6 C 3.06244 -0.824193 0 0
M  V30 7 C 2.49148 -1.09902 0 0
M  V30 8 C 1.92062 -0.823966 0 0
M  V30 9 C 1.77974 -0.206162 0 0
M  V30 10 C 2.49179 -0.617261 0 0
M  V30 11 C 2.25478 0.615938 0 0
M  V30 12 C 1.06829 1.02728 0 0
M  V30 13 C 1.77991 0.616181 0 0
M  V30 14 C 0.35608 0.616464 0 0
M  V30 15 C 0.355916 -0.205878 0 0
M  V30 16 C -0.356293 -0.616694 0 0
M  V30 17 C -1.06791 -0.205594 0 0
M  V30 18 O -1.79504 -0.625179 0 0
M  V30 19 C -1.06775 0.616748 0 0
M  V30 20 C -0.355966 1.02756 0 0
M  V30 21 C -0.711914 0.000141876 0 0
M  V30 22 C -1.14317 -0.746479 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 O 0.430963 -0.746793 0 0
M  V30 25 O 1.2464 -1.36142 0 0
M  V30 26 C 3.97308 0.129151 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 13
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 5 26
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 25
M  V30 13 1 9 13
M  V30 14 1 9 15
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 14
M  V30 20 1 14 20
M  V30 21 1 14 23
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 2 17 18
M  V30 26 1 17 19
M  V30 27 1 19 20
M  V30 28 1 19 21
M  V30 29 2 21 22
M  V30 30 1 21 23
M  V30 31 1 23 24
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