CAS号:518-34-3-粉防己碱;汉防己甲素

1. 主信息

英文名:	Tetrandrine
中文名:	粉防己碱;汉防己甲素
CAS编号:	518-34-3
化学分子式：	C₃₈H₄₂N₂O₆
化学分子量：	622.7 g/mol
SMILES：	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
来源：	蝙蝠葛广防己
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	(+)-tetrandrine (+-)-tetrandrine (-)-tetrandrine (R,S)-Tetrandrine (S,S)-tetrandrine

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%	80	点击购买	2-8℃	现货	-
科华智慧	1g	≥97%	640	点击购买	2-8℃	现货	-
科华智慧	5g	≥97%	1960	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 88 94 0 1 0 0 0 0 0999 V2000 1.0514 0.3972 -0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 0.5554 -1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 2.8830 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 0.3927 1.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 -0.8170 -0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5202 0.9812 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 3.6855 1.3457 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5681 -5.6401 -0.1876 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3275 2.6597 0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6846 -4.4648 -0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1491 2.6923 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 5.0136 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 3.8715 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 5.0664 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -3.1621 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 2.7798 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -5.7127 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -3.1648 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -4.4568 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -4.7461 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 1.5596 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -1.9406 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 3.2932 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 3.9139 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -0.7313 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 2.3121 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 -1.9473 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 1.6247 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -5.6985 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -3.7333 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 2.8029 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -0.7357 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 0.9575 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 3.2049 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -2.8428 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 -3.6592 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 0.4990 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 2.7507 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 -1.7799 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -1.8739 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 -2.6881 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 1.4010 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.4694 -3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 2.5298 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 0.9211 2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8737 0.5770 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 1.6765 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -4.3772 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 5.7513 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 5.3517 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 5.1266 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 5.9822 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 2.1774 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 3.7998 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -6.5872 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -5.9094 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -4.5207 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -4.4346 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -4.8135 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -5.7288 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -1.9300 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 2.3132 2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 3.9989 3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 3.2902 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 4.8233 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -1.9482 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -4.8395 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 -5.7498 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 -6.6091 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 0.2721 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 4.2593 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -2.8897 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -4.3486 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 3.4577 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -1.1909 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -2.6302 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 0.4124 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 1.3285 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.4422 -3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.2025 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 2.6284 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 1.4927 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 0.8891 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 1.9448 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 0.3369 3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9199 0.2590 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 -0.2651 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 1.4133 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 2 43 1 0 0 0 0 3 31 1 0 0 0 0 3 44 1 0 0 0 0 4 32 1 0 0 0 0 4 45 1 0 0 0 0 5 37 1 0 0 0 0 5 39 1 0 0 0 0 6 42 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 47 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 24 2 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 26 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 30 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 31 1 0 0 0 0 24 65 1 0 0 0 0 25 32 2 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 31 2 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 33 70 1 0 0 0 0 34 38 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 2 0 0 0 0 38 42 1 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,14S)-9,20,21,25-tetramethoxy-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),18,20,22(33),24,26,31-dodecaene

4.2 InChl

InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1

4.3 InChlKey

WVTKBKWTSCPRNU-KYJUHHDHSA-N

4.4 Canonical SMILES

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)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(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 52 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.00164 4.09257 0 0
M  V30 2 N 5.00164 3.09257 0 0
M  V30 3 C 5.86767 2.59257 0 0
M  V30 4 C 5.86767 1.59257 0 0
M  V30 5 C 5.00164 1.09257 0 0
M  V30 6 C 5.00164 0.0925659 0 0
M  V30 7 C 4.13562 -0.407434 0 0
M  V30 8 C 3.26959 0.0925659 0 0
M  V30 9 C 3.26959 1.09257 0 0
M  V30 10 C 4.13562 1.59257 0 0
M  V30 11 C 4.13562 2.59257 0 0
M  V30 12 C 3.79991 3.21705 0 0
M  V30 13 C 3.27961 3.69869 0 0
M  V30 14 C 2.63113 3.98529 0 0
M  V30 15 C 1.92471 4.0458 0 0
M  V30 16 C 1.23693 3.87367 0 0
M  V30 17 C 1.74285 3.11437 0 0
M  V30 18 C 2.65193 3.03649 0 0
M  V30 19 O 0.642303 3.48753 0 0
M  V30 20 C 0.205273 2.92924 0 0
M  V30 21 C -0.672875 3.40763 0 0
M  V30 22 C -1.3161 2.6644 0 0
M  V30 23 C -0.994044 1.73573 0 0
M  V30 24 C -0.0287719 1.55031 0 0
M  V30 25 C -0.0268015 2.2593 0 0
M  V30 26 C 0.199575 0.879086 0 0
M  V30 27 C 0.633495 0.318377 0 0
M  V30 28 C 1.22597 -0.0710565 0 0
M  V30 29 C 1.91278 -0.247015 0 0
M  V30 30 O 2.61952 -0.19043 0 0
M  V30 31 C 2.21985 -0.667235 0 0
M  V30 32 C 2.00946 -1.14327 0 0
M  V30 33 C 1.49201 -1.19909 0 0
M  V30 34 C 1.18494 -0.778868 0 0
M  V30 35 C 0.551446 -1.09725 0 0
M  V30 36 C -0.0410245 -0.707811 0 0
M  V30 37 N 0 -0 0 0
M  V30 38 C -0.835643 0.549273 0 0
M  V30 39 O 2.59945 -1.95068 0 0
M  V30 40 C 2.19521 -2.86533 0 0
M  V30 41 O 3.21408 -0.559989 0 0
M  V30 42 C 3.61832 0.354664 0 0
M  V30 43 O -0.861721 4.38964 0 0
M  V30 44 C -0.105701 5.04419 0 0
M  V30 45 O 4.13562 -1.40743 0 0
M  V30 46 C 5.00164 -1.90743 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 45
M  V30 11 1 8 30
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 43
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 37
M  V30 35 1 27 28
M  V30 36 1 28 34
M  V30 37 2 28 29
M  V30 38 1 29 30
M  V30 39 1 29 31
M  V30 40 2 31 32
M  V30 41 1 31 41
M  V30 42 1 32 33
M  V30 43 1 32 39
M  V30 44 2 33 34
M  V30 45 1 34 35
M  V30 46 1 35 36
M  V30 47 1 36 37
M  V30 48 1 37 38
M  V30 49 1 39 40
M  V30 50 1 41 42
M  V30 51 1 43 44
M  V30 52 1 45 46
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
百部	Root of Japanese Stemo	Radix Stemoe
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
白屈菜	Chelidonii Herba	-
白药子	Radix Stephaniae Cepharanthae.	-
北豆根	Chinese Cinquefoil	Rhizoma Menispermi
蝙蝠葛	Asiatic Moonseed	Menispermum dauricum
蝙蝠葛根	Asiatic Moonseed Root	Menispermum dauricum
蔡文千金藤	Discolor Stephania	Stephania discolor
党参	root Pilose Asiabell	Radix Codonopsis pilosulae
地枫皮	Difengpi Bark	Cortex Illicii

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7. 相关靶点

基因靶点	靶点位置	参考文献
AHR	7p21.1	30674869
AKT1	14q32.33	28901537
BECN1	17q21.31	24625982
CASP3	4q35.1	24625982
CBL	11q23.3	30674869
CCND1	11q13.3	29605511
Cd24a	10 B2\|10 23.01 cM	24212809
CD44	11p13	24212809
CDKN1A	6p21.2	29605511
CDKN1B	12p13.1	29605511

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8. 相关疾病

疾病名称	疾病类型	参考文献
Arthritis	disease	30674869
Arthritis, Experimental	disease	29401630
Bone Resorption	phenotype	30674869
Bone Resorption	phenotype	29401630
leukemia	disease	29700286
Liver neoplasms	group	29334999
Neoplasms	group	29866132
Neoplasms	group	24625982
Pancreatic Neoplasm	disease	29605511

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