CAS号:25650-68-4-去氢鄂贝定碱;去氢鄂定碱

1. 主信息

英文名:	CID 154828388
中文名:	去氢鄂贝定碱;去氢鄂定碱
CAS编号:	25650-68-4
化学分子式：	C₂₆H₄₁NO₂
化学分子量：	399.6 g/mol
SMILES：	CC1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C
来源：	-
结构类型：	其他生物碱类
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	10mg	HPLC≥98%	2880	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 70 75 0 1 0 0 0 0 0999 V2000 3.8350 -1.3824 2.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 2.4663 0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 0.7801 -0.9734 N 0 0 1 0 0 0 0 0 0 0 0 0 1.7647 -0.5485 -0.9553 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5404 -1.2172 -1.4928 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2244 -2.3267 -0.7238 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2197 -1.5147 0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7201 0.5166 -0.3533 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5139 -0.0967 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -0.6623 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6328 -1.7923 -0.1469 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6483 -3.3074 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -0.2759 0.2832 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3487 -2.2831 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -2.6528 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 0.2416 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 1.4200 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -1.2088 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -1.2988 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -0.2973 -0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0022 1.4049 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 0.6413 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 2.3251 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5372 1.5512 -0.2771 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9277 0.2656 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 1.8450 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 2.4661 0.5975 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6344 1.3867 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 3.5545 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -1.1398 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 -1.6197 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -2.9187 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 -0.9650 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 0.0038 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 0.8777 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -0.0557 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 -2.4299 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -3.8963 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.0259 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.8870 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 -2.9691 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -2.8695 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -3.4344 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 -2.0469 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 1.0693 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -0.3333 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 2.0418 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 0.7927 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 -2.0289 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 -0.6625 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 -0.9273 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 0.8299 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 1.9349 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 2.1711 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.2360 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 0.0455 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 2.8553 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 3.1168 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0864 0.9414 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5901 0.6571 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4827 -0.5351 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 2.6375 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 1.4808 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 2.9347 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5784 1.8200 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 0.9803 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8051 3.0279 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 4.3434 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 3.1482 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 4.0160 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 1 0 0 0 0 2 67 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,6R,9R,11S,14R,15R,18R,20R,23S,24R)-20-hydroxy-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

4.2 InChl

InChI=1S/C26H41NO2/c1-15-3-5-17-9-16-4-6-19-20(22(16)14-27(17)13-15)11-23-21(19)12-25(29)24-10-18(28)7-8-26(23,24)2/h15-24,28H,3-14H2,1-2H3/t15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,26+/m1/s1

4.3 InChlKey

HACRWLXAPKHHLM-CIEKDEBXSA-N

4.4 Canonical SMILES

CC1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C

4.5 lsomeric SMILES

C[C@@H]1CC[C@@H]2C[C@@H]3CC[C@H]4[C@@H]([C@H]3CN2C1)C[C@@H]5[C@@H]4CC(=O)[C@H]6[C@]5(CC[C@H](C6)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.75378 3.9457 0 0
M  V30 2 C -6.75366 2.92325 0 0
M  V30 3 C -7.59759 2.43587 0 0
M  V30 4 C -7.59747 1.46132 0 0
M  V30 5 C -6.75342 0.974144 0 0
M  V30 6 C -6.7533 -0.000408746 0 0
M  V30 7 C -5.90926 -0.487583 0 0
M  V30 8 C -5.9092 -1.46275 0 0
M  V30 9 C -5.06521 -1.95002 0 0
M  V30 10 C -4.22078 -1.46264 0 0
M  V30 11 C -4.22083 -0.487481 0 0
M  V30 12 C -5.06533 -0.000204415 0 0
M  V30 13 C -5.06545 0.974349 0 0
M  V30 14 N -5.90949 1.46152 0 0
M  V30 15 C -5.90961 2.43608 0 0
M  V30 16 C -3.37691 -0.000102223 0 0
M  V30 17 C -2.53241 -0.487379 0 0
M  V30 18 C -2.53235 -1.46254 0 0
M  V30 19 C -1.68786 -1.94982 0 0
M  V30 20 C -0.843929 -1.46244 0 0
M  V30 21 O 0.022142 -1.96236 0 0
M  V30 22 C -0.843988 -0.487277 0 0
M  V30 23 C -1.68798 7.70988e-16 0 0
M  V30 24 C -1.68798 0.974553 0 0
M  V30 25 C -0.843988 1.46183 0 0
M  V30 26 C 3.08395e-16 0.974553 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 O 0.88547 1.48578 0 0
M  V30 29 C -2.554 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 14
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 18
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 16
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 16 17
M  V30 21 1 17 23
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 2 20 21
M  V30 26 1 20 22
M  V30 27 1 22 27
M  V30 28 1 22 23
M  V30 29 1 23 24
M  V30 30 1 23 29
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 26 27
M  V30 34 1 26 28
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