CAS号:509-18-2-硬飞燕草碱 - Delsoline-科华智慧

1. 主信息

英文名:	Delsoline
中文名:	硬飞燕草碱
CAS编号:	509-18-2
化学分子式：	C₂₅H₄₁NO₇
化学分子量：	467.6 g/mol
SMILES：	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC
来源：	-
结构类型：	-
其它名称或标识：	delsoline

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	20mg	HPLC≥98%	720	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 74 79 0 1 0 0 0 0 0999 V2000 -0.0964 0.1249 2.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -1.7113 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -2.6428 0.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 2.4267 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -1.4850 -0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 1.5853 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 -0.6016 0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 1.6959 0.6181 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4534 0.2204 -1.0806 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4391 -0.8891 -0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2591 0.9858 0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9287 -0.3523 -1.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1906 -0.2116 1.1639 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7879 -1.1640 -0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6644 -0.6257 0.8587 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8429 -1.3252 0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8438 -0.2261 -0.3039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0568 1.0232 -2.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9122 0.7429 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 0.5043 -1.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2032 -1.0047 -1.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6973 0.4872 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 0.8563 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 0.4270 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 1.2619 -0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4161 0.5132 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -1.2742 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 2.6694 1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -3.5781 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 3.5744 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 -2.8988 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 2.3829 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1183 -1.4914 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -1.6763 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 1.7375 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -1.0131 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -2.2209 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -1.3777 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 0.9144 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 1.7661 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 0.6037 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 0.8064 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -1.5010 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 0.0107 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 1.1991 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 0.3975 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 1.4747 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 1.4347 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 -0.1302 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 2.2126 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -0.4805 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 1.1637 -3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -1.7625 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -2.0460 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 0.1266 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -2.4478 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 3.3080 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 2.2088 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 2.8521 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 -3.5334 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -3.4986 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -4.5758 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 4.4257 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 3.9790 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 3.0663 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -3.2327 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -3.3965 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -3.2003 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 2.8212 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 1.7896 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 3.2068 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3163 -2.2505 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -0.9108 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 -1.9672 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 55 1 0 0 0 0 2 15 1 0 0 0 0 2 56 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 4 59 1 0 0 0 0 5 21 1 0 0 0 0 5 31 1 0 0 0 0 6 25 1 0 0 0 0 6 32 1 0 0 0 0 7 27 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol

4.2 InChl

InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1

4.3 InChlKey

JVBLTQQBEQQLEV-YAEAOFIFSA-N

4.4 Canonical SMILES

CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC

4.5 lsomeric SMILES

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)O)COC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.99407 -2.20774 0 0
M  V30 2 C -2.58592 -2.26453 0 0
M  V30 3 N -2.73889 -1.68998 0 0
M  V30 4 C -3.32325 -1.58035 0 0
M  V30 5 C -2.59786 -1.97247 0 0
M  V30 6 C -2.49476 -2.76574 0 0
M  V30 7 C -1.70453 -3.19291 0 0
M  V30 8 C -0.92358 -2.62829 0 0
M  V30 9 C -0.992323 -1.87538 0 0
M  V30 10 C -1.70354 -1.19812 0 0
M  V30 11 C -1.71996 -0.115609 0 0
M  V30 12 C -2.18157 -0.115609 0 0
M  V30 13 C -2.19419 -1.2257 0 0
M  V30 14 C -1.38524 0.0471429 0 0
M  V30 15 C -1.04173 -0.808829 0 0
M  V30 16 C -0.158331 -1.07395 0 0
M  V30 17 C 0.599742 -0.548584 0 0
M  V30 18 C 0.263338 -1.28849 0 0
M  V30 19 C -0.544313 -1.1972 0 0
M  V30 20 C -0.707065 -0.400867 0 0
M  V30 21 C 0 0 0 0
M  V30 22 O 0.101422 0.897251 0 0
M  V30 23 C 0.929176 1.25804 0 0
M  V30 24 O -0.0169377 -1.96578 0 0
M  V30 25 C 0.826103 -2.28924 0 0
M  V30 26 O -1.52237 0.939635 0 0
M  V30 27 O -2.97988 0.208719 0 0
M  V30 28 O -1.0721 0.542149 0 0
M  V30 29 C -0.683058 0.293677 0 0
M  V30 30 O -0.160652 -2.9753 0 0
M  V30 31 C -2.65753 -3.57125 0 0
M  V30 32 O -3.42512 -3.79647 0 0
M  V30 33 C -3.61386 -4.57383 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 31
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 30
M  V30 13 1 9 13
M  V30 14 1 9 19
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 11 28
M  V30 19 1 12 13
M  V30 20 1 12 14
M  V30 21 1 12 27
M  V30 22 1 14 20
M  V30 23 1 14 15
M  V30 24 1 14 26
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 16 24
M  V30 28 1 17 21
M  V30 29 1 17 18
M  V30 30 1 18 19
M  V30 31 1 19 20
M  V30 32 1 20 21
M  V30 33 1 21 22
M  V30 34 1 22 23
M  V30 35 1 24 25
M  V30 36 1 28 29
M  V30 37 1 31 32
M  V30 38 1 32 33
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