CAS号:6681-13-6-鹤氏唐松草碱 - Hernandezine-科华智慧

1. 主信息

英文名:	Hernandezine
中文名:	鹤氏唐松草碱
CAS编号:	6681-13-6
化学分子式：	C₃₉H₄₄N₂O₇
化学分子量：	652.8 g/mol
SMILES：	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	hernandezine

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%	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 92 98 0 1 0 0 0 0 0999 V2000 0.3595 -0.0968 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 -1.4195 -1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 -1.4351 -2.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -2.0783 -2.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -2.4117 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 3.9948 0.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 4.6372 -1.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 0.5780 3.0151 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.8482 -3.1016 -0.9090 N 0 0 1 0 0 0 0 0 0 0 0 0 2.3180 0.8268 1.8334 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6506 -0.0169 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2056 -1.7847 -0.6798 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9860 -0.4004 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 -0.3187 2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 -0.0972 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 2.3437 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -1.9835 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 -3.9253 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 -3.1142 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 -0.4211 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 -4.2439 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -0.8299 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 -1.0811 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.1890 4.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.0227 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 2.9261 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -1.1013 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -1.1458 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 -1.4224 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 -3.2351 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1821 -3.0056 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -2.2465 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4068 0.5385 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 3.1910 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.2282 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 0.8663 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 1.4515 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 3.7360 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 3.7960 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 4.0603 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 2.8915 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 2.0450 1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 2.6294 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 -0.4701 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -0.4827 -3.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -3.5030 -2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -3.5968 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 6.0624 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 0.6217 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 -1.3119 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -1.3682 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -0.1455 3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 -0.7649 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 0.9317 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 2.5595 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 2.9149 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 -4.8788 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4113 -3.4386 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -5.0944 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 -4.5526 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 -1.2798 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 -0.6748 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 0.1171 5.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 -0.7752 4.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 0.9445 4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 -0.1595 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -4.1391 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9279 -2.6202 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5184 -3.9942 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1741 -2.3648 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 2.9712 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 3.0314 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 0.1778 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 1.2217 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 4.0341 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 2.2676 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 3.3082 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0557 -0.2994 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4628 -0.8735 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 0.4760 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 -0.8857 -4.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 -0.3072 -4.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.4601 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -3.8778 -3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -3.8774 -2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -3.8687 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -3.6223 3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -3.5620 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 -4.5015 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 6.4761 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 6.4503 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 6.3697 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 44 1 0 0 0 0 3 27 1 0 0 0 0 3 45 1 0 0 0 0 4 29 1 0 0 0 0 4 46 1 0 0 0 0 5 32 1 0 0 0 0 5 47 1 0 0 0 0 6 38 1 0 0 0 0 6 41 1 0 0 0 0 7 40 1 0 0 0 0 7 48 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 49 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 26 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 21 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 21 1 0 0 0 0 19 30 2 0 0 0 0 20 27 2 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 33 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 29 2 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 28 1 0 0 0 0 25 66 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 27 29 1 0 0 0 0 28 32 2 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 71 1 0 0 0 0 35 39 2 0 0 0 0 35 72 1 0 0 0 0 36 42 1 0 0 0 0 36 73 1 0 0 0 0 37 43 2 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 75 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene

4.2 InChl

InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

4.3 InChlKey

FUZMQNZACIFDBL-KYJUHHDHSA-N

4.4 Canonical SMILES

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC

4.5 lsomeric SMILES

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 54 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.38212 -4.283 0 0
M  V30 2 N -2.38212 -3.283 0 0
M  V30 3 C -3.24815 -2.783 0 0
M  V30 4 C -3.24815 -1.783 0 0
M  V30 5 C -2.38212 -1.283 0 0
M  V30 6 C -2.38212 -0.282996 0 0
M  V30 7 C -1.5161 0.217004 0 0
M  V30 8 C -0.650072 -0.282996 0 0
M  V30 9 C -0.650072 -1.283 0 0
M  V30 10 C -1.5161 -1.783 0 0
M  V30 11 C -1.5161 -2.783 0 0
M  V30 12 C -1.18038 -3.40748 0 0
M  V30 13 C -0.660094 -3.88912 0 0
M  V30 14 C -0.0116052 -4.17572 0 0
M  V30 15 C 0.694807 -4.23624 0 0
M  V30 16 C 1.38259 -4.0641 0 0
M  V30 17 C 0.876673 -3.3048 0 0
M  V30 18 C -0.0324076 -3.22692 0 0
M  V30 19 O 1.97722 -3.67796 0 0
M  V30 20 C 2.41425 -3.11967 0 0
M  V30 21 C 3.2924 -3.59806 0 0
M  V30 22 C 3.93562 -2.85483 0 0
M  V30 23 C 3.61356 -1.92616 0 0
M  V30 24 C 2.64829 -1.74074 0 0
M  V30 25 C 2.64632 -2.44973 0 0
M  V30 26 C 2.41995 -1.06952 0 0
M  V30 27 C 1.98603 -0.508808 0 0
M  V30 28 C 1.39356 -0.119374 0 0
M  V30 29 C 1.43458 0.588438 0 0
M  V30 30 C 2.06807 0.906815 0 0
M  V30 31 C 2.66055 0.517381 0 0
M  V30 32 N 2.61952 -0.19043 0 0
M  V30 33 C 3.45516 -0.739703 0 0
M  V30 34 C 1.12751 1.00866 0 0
M  V30 35 C 0.610061 0.952841 0 0
M  V30 36 C 0.399672 0.476805 0 0
M  V30 37 C 0.706738 0.0565847 0 0
M  V30 38 O 0 0 0 0
M  V30 39 O -0.59456 0.369559 0 0
M  V30 40 C -0.998799 -0.545094 0 0
M  V30 41 O 0.0200671 1.76025 0 0
M  V30 42 C 0.424306 2.6749 0 0
M  V30 43 O 1.53175 1.92331 0 0
M  V30 44 C 2.52599 2.03056 0 0
M  V30 45 O 3.48124 -4.58007 0 0
M  V30 46 C 2.72522 -5.23462 0 0
M  V30 47 O -1.5161 1.217 0 0
M  V30 48 C -2.38212 1.717 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 47
M  V30 11 1 8 38
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 19
M  V30 23 2 17 18
M  V30 24 1 19 20
M  V30 25 1 20 25
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 45
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 24 26
M  V30 33 1 26 27
M  V30 34 1 27 32
M  V30 35 1 27 28
M  V30 36 1 28 37
M  V30 37 2 28 29
M  V30 38 1 29 30
M  V30 39 1 29 34
M  V30 40 1 30 31
M  V30 41 1 31 32
M  V30 42 1 32 33
M  V30 43 2 34 35
M  V30 44 1 34 43
M  V30 45 1 35 36
M  V30 46 1 35 41
M  V30 47 2 36 37
M  V30 48 1 36 39
M  V30 49 1 37 38
M  V30 50 1 39 40
M  V30 51 1 41 42
M  V30 52 1 43 44
M  V30 53 1 45 46
M  V30 54 1 47 48
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
瓣蕊唐松草	Petalformed Meadowrue	Thalictrum petaloideum
冰果唐松草	Stalkedfruit Meadowrue	Thalictrum podocarpum
大叶唐松草	Faber Meadowrue Equivalent plant: Thalictrum acuti	Thalictrum faberi
分时唐松草	Fendler’s Meadowrue	Thalictrum fendleri
鹤氏唐松草碱	Hernandez Meadowrue	Thalictrum hernandezii
猴头菌	Bearded Tooth Carpophore	Hericium erinaceus [Syn. Hydnum erinaceus ]
金丝马尾连	Gold-enthread Meadowrue	Thalictrum glandulosissimum
橘络	Citri Fructus Retinervus	-
马尾莲	root and rhizome of Manyleaf Meadowrue	Radix et Rhizoma Thalictri
狭序唐松草	Narrowraceme Meadowrue	Thalictrum atriplex

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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