CAS号:36069-05-3-伪芥芬胺 - Pseudojervine-科华智慧

1. 主信息

英文名:	Pseudojervine
中文名:	伪芥芬胺
CAS编号:	36069-05-3
化学分子式：	C₃₃H₄₉NO₈
化学分子量：	587.7 g/mol
SMILES：	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1
来源：	-
结构类型：	-
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	5mg	HPLC≥98%	1600	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 91 97 0 1 0 0 0 0 0999 V2000 -5.6494 -0.7230 0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 0.9656 -2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -0.8655 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 0.6862 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5399 -2.7401 0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4462 -2.2563 0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0095 0.5087 1.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 3.3788 -0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8015 0.8681 -0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.0275 1.1041 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2712 0.6098 -0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2202 0.8078 1.2421 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1280 0.6488 0.5496 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9241 -0.2512 -0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7282 0.8006 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3674 1.5793 0.2237 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2235 0.1894 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 0.8741 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 0.6849 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 0.7841 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3770 0.5666 -0.3259 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0715 0.1249 2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0735 -0.6452 0.5279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8213 -0.5695 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 0.5739 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -0.3712 1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -1.5760 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -1.1064 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -0.0142 -2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7572 -1.8765 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 -0.2292 -0.7480 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9351 2.3869 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2687 -1.5975 -0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4654 0.4904 -1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5572 -0.2653 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9894 -2.7564 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 -0.4801 -0.2029 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2006 -1.6437 -0.1084 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4370 -1.2598 0.7046 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9121 1.1402 0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0112 0.0786 0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4384 2.4523 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 -1.0344 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 1.6309 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 1.8462 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 2.3162 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -0.8920 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 0.3354 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 0.4841 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 1.9438 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0948 0.3695 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 1.1579 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 -0.4752 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4026 -0.5046 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 0.6776 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 1.5935 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -0.5871 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -2.1929 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -2.1902 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -1.3956 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -2.1291 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 -1.2052 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 0.6578 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -0.9580 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5574 -2.7466 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3396 -2.1193 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 0.7615 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2319 1.7526 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8169 2.9569 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2079 3.1220 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9847 1.7036 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6622 -1.5143 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 -0.4031 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 0.3357 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 1.3570 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -0.0366 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3303 -0.3636 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8190 -3.6931 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0694 -2.5780 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6389 -2.8909 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 -0.2682 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 -1.9839 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2092 -1.2299 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 1.3503 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 -0.0529 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -2.4576 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2330 2.8730 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8145 2.3099 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0618 -3.1072 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5841 0.6391 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 4.2040 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 20 2 0 0 0 0 3 31 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 4 40 1 0 0 0 0 5 38 1 0 0 0 0 5 86 1 0 0 0 0 6 39 1 0 0 0 0 6 89 1 0 0 0 0 7 41 1 0 0 0 0 7 90 1 0 0 0 0 8 42 1 0 0 0 0 8 91 1 0 0 0 0 9 21 1 0 0 0 0 9 35 1 0 0 0 0 9 71 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 34 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 30 1 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 38 1 0 0 0 0 37 81 1 0 0 0 0 38 39 1 0 0 0 0 38 82 1 0 0 0 0 39 41 1 0 0 0 0 39 83 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one

4.2 InChl

InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1

4.3 InChlKey

HYDDDNUKNMMWBD-VPLHBGEQSA-N

4.4 Canonical SMILES

CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1

4.5 lsomeric SMILES

C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.000994319 1.74111 0 0
M  V30 2 C -0.503113 0.87027 0 0
M  V30 3 C -1.50835 0.869696 0 0
M  V30 4 C -2.01046 -0.00114814 0 0
M  V30 5 C -1.50735 -0.871418 0 0
M  V30 6 C -2.17956 -1.61884 0 0
M  V30 7 C -3.09812 -1.21049 0 0
M  V30 8 O -2.99361 -0.210709 0 0
M  V30 9 C -3.09806 -2.16923 0 0
M  V30 10 C -3.92777 -2.6484 0 0
M  V30 11 C -4.75804 -2.16933 0 0
M  V30 12 C -6.41803 -2.16943 0 0
M  V30 13 C -7.24824 -2.6486 0 0
M  V30 14 C -8.07802 -2.16953 0 0
M  V30 15 C -8.07807 -1.2108 0 0
M  V30 16 C -8.90791 -0.731827 0 0
M  V30 17 C -8.90802 0.226312 0 0
M  V30 18 C -8.07831 0.705483 0 0
M  V30 19 C -7.24848 0.226513 0 0
M  V30 20 C -7.24836 -0.731626 0 0
M  V30 21 C -6.41809 -1.2107 0 0
M  V30 22 C -5.58837 -0.731526 0 0
M  V30 23 O -5.58843 0.268474 0 0
M  V30 24 C -4.7581 -1.2106 0 0
M  V30 25 C -3.92789 -0.731425 0 0
M  V30 26 C -3.92795 0.268575 0 0
M  V30 27 C -6.38239 -0.231521 0 0
M  V30 28 O -9.77864 0.728823 0 0
M  V30 29 C -9.77876 1.73406 0 0
M  V30 30 C -10.6494 2.23657 0 0
M  V30 31 C -10.6495 3.2418 0 0
M  V30 32 C -9.779 3.74452 0 0
M  V30 33 C -8.90839 3.24201 0 0
M  V30 34 O -8.90826 2.23678 0 0
M  V30 35 C -8.03789 3.74473 0 0
M  V30 36 O -8.03801 4.74996 0 0
M  V30 37 O -9.77913 4.74975 0 0
M  V30 38 O -11.5201 3.74431 0 0
M  V30 39 O -11.5199 1.73385 0 0
M  V30 40 C -1.97 -2.60198 0 0
M  V30 41 N -0.502119 -0.870844 0 0
M  V30 42 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 42
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 41
M  V30 9 1 6 7
M  V30 10 1 6 40
M  V30 11 1 7 25
M  V30 12 1 7 8
M  V30 13 1 7 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 24
M  V30 17 1 11 12
M  V30 18 1 12 21
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 17 28
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 27
M  V30 31 1 21 22
M  V30 32 2 22 23
M  V30 33 1 22 24
M  V30 34 2 24 25
M  V30 35 1 25 26
M  V30 36 1 28 29
M  V30 37 1 29 34
M  V30 38 1 29 30
M  V30 39 1 30 31
M  V30 40 1 30 39
M  V30 41 1 31 32
M  V30 42 1 31 38
M  V30 43 1 32 33
M  V30 44 1 32 37
M  V30 45 1 33 34
M  V30 46 1 33 35
M  V30 47 1 35 36
M  V30 48 1 41 42
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
藜芦	Black Falsehellebore Equivalent plant: Veratrum gr	Veratrum nigrum

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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