CAS号:114542-54-0-黑蔓定碱 - Regelidine-科华智慧

1. 主信息

英文名:	Regelidine
中文名:	黑蔓定碱
CAS编号:	114542-54-0
化学分子式：	C₃₅H₃₇NO₈
化学分子量：	599.7 g/mol
SMILES：	CC1(C2CC(C3(C(CCC(C3(C2OC(=O)C4=CN=CC=C4)O1)(C)O)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CC=CC=C6)C
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	10mg	HPLC≥95%	2240	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 81 86 0 1 0 0 0 0 0999 V2000 1.0566 -0.5851 -1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 0.0316 0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -1.1201 0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 1.1971 -2.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 1.7415 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 0.0825 2.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -1.7647 2.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4353 1.0530 -1.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3832 -0.4924 0.7927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 0.5704 -0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0061 0.9018 0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8488 -1.4074 0.8631 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3802 0.0125 0.7207 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8664 1.7135 -1.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5307 -0.3641 1.2238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5933 -1.7945 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -1.3204 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 1.3639 -0.6316 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7537 2.1456 -2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 2.5031 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 2.0088 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 2.9295 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -2.1701 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -2.9834 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 0.0665 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 -1.7716 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 1.5297 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 0.0848 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -2.5190 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 1.9638 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 0.6646 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 -0.4753 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -3.2607 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -2.4792 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7274 2.4329 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6474 1.9019 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 0.6665 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 -3.9627 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 -3.1811 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8683 2.8405 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 2.3094 2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5614 0.0805 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -3.9228 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8988 2.7786 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -2.0848 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 0.5688 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 0.0027 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 -0.9633 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -2.3298 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 0.5078 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 1.3429 -2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 2.9983 -2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 2.7390 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 3.4255 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 1.7483 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 2.9760 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 2.1827 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 3.6466 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 3.4847 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 2.6363 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -2.9440 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 -1.3217 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -2.5548 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 -2.9219 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -3.9222 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -3.0625 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 1.8666 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 1.1342 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0160 -0.9457 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 -3.3043 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -1.9121 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 2.4897 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 1.5283 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7437 1.1159 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 -4.5401 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 -3.1494 -3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7327 3.2062 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 2.2584 3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5788 0.0570 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6873 -4.4689 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7874 3.0952 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 14 1 0 0 0 0 4 67 1 0 0 0 0 5 18 1 0 0 0 0 5 27 1 0 0 0 0 6 25 2 0 0 0 0 7 26 2 0 0 0 0 8 27 2 0 0 0 0 9 32 1 0 0 0 0 9 42 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 38 1 0 0 0 0 33 70 1 0 0 0 0 34 39 2 0 0 0 0 34 71 1 0 0 0 0 35 40 1 0 0 0 0 35 72 1 0 0 0 0 36 41 2 0 0 0 0 36 73 1 0 0 0 0 37 42 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 1 0 0 0 0 39 43 1 0 0 0 0 39 76 1 0 0 0 0 40 44 2 0 0 0 0 40 77 1 0 0 0 0 41 44 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,5S,6S,7S,9R,12R)-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate

4.2 InChl

InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27+,28-,33+,34+,35+/m1/s1

4.3 InChlKey

MZSHQEJWMYSZEP-IMIUDZSCSA-N

4.4 Canonical SMILES

CC1(C2CC(C3(C(CCC(C3(C2OC(=O)C4=CN=CC=C4)O1)(C)O)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CC=CC=C6)C

4.5 lsomeric SMILES

C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.93326 4.2467 0 0
M  V30 2 C -5.30244 3.45604 0 0
M  V30 3 C -5.74562 2.53516 0 0
M  V30 4 C -5.30205 1.61447 0 0
M  V30 5 C -4.30561 1.38717 0 0
M  V30 6 C -3.50673 2.02461 0 0
M  V30 7 C -2.62163 1.5136 0 0
M  V30 8 C -1.73654 2.02461 0 0
M  V30 9 C -1.73654 3.04663 0 0
M  V30 10 C -2.62163 3.55764 0 0
M  V30 11 C -3.50673 3.04663 0 0
M  V30 12 C -4.53943 2.41067 0 0
M  V30 13 O -4.42561 1.91247 0 0
M  V30 14 C -5.92381 0.521801 0 0
M  V30 15 O -5.9961 0.0159015 0 0
M  V30 16 C -6.32579 0.837353 0 0
M  V30 17 C -6.25351 1.34325 0 0
M  V30 18 N -6.65548 1.6588 0 0
M  V30 19 C -7.12975 1.46846 0 0
M  V30 20 C -7.20204 0.962557 0 0
M  V30 21 C -6.80006 0.647005 0 0
M  V30 22 O -4.30604 3.68367 0 0
M  V30 23 C -2.1171 4.43151 0 0
M  V30 24 O -3.12616 4.43151 0 0
M  V30 25 O -2.62163 0.504533 0 0
M  V30 26 C -1.74775 -3.60686e-15 0 0
M  V30 27 O -1.74775 -1.00907 0 0
M  V30 28 C -0.873877 0.504533 0 0
M  V30 29 C -0.873877 1.5136 0 0
M  V30 30 C -1.20229e-15 2.01813 0 0
M  V30 31 C 0.873877 1.5136 0 0
M  V30 32 C 0.873877 0.504533 0 0
M  V30 33 C 0 0 0 0
M  V30 34 C -3.50673 1.13487 0 0
M  V30 35 O -4.078 0.390805 0 0
M  V30 36 C -4.70907 -0.413118 0 0
M  V30 37 O -5.72083 -0.268551 0 0
M  V30 38 C -4.3284 -1.36161 0 0
M  V30 39 C -3.31664 -1.50618 0 0
M  V30 40 C -2.93596 -2.45467 0 0
M  V30 41 C -3.56704 -3.25859 0 0
M  V30 42 C -4.57879 -3.11402 0 0
M  V30 43 C -4.95947 -2.16553 0 0
M  V30 44 C -6.19671 3.25175 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 22
M  V30 3 1 2 3
M  V30 4 1 2 44
M  V30 5 1 3 12
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 5 35
M  V30 10 1 6 11
M  V30 11 1 6 7
M  V30 12 1 6 34
M  V30 13 1 7 8
M  V30 14 1 7 25
M  V30 15 1 8 9
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 10 23
M  V30 19 1 10 24
M  V30 20 1 11 12
M  V30 21 1 11 22
M  V30 22 1 12 13
M  V30 23 1 13 14
M  V30 24 2 14 15
M  V30 25 1 14 16
M  V30 26 1 16 21
M  V30 27 2 16 17
M  V30 28 1 17 18
M  V30 29 2 18 19
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 25 26
M  V30 33 2 26 27
M  V30 34 1 26 28
M  V30 35 1 28 33
M  V30 36 2 28 29
M  V30 37 1 29 30
M  V30 38 2 30 31
M  V30 39 1 31 32
M  V30 40 2 32 33
M  V30 41 1 35 36
M  V30 42 2 36 37
M  V30 43 1 36 38
M  V30 44 1 38 43
M  V30 45 2 38 39
M  V30 46 1 39 40
M  V30 47 2 40 41
M  V30 48 1 41 42
M  V30 49 2 42 43
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