CAS号:518-94-5-轮环藤碱 - Cycleanine-科华智慧

1. 主信息

英文名:	Cycleanine
中文名:	轮环藤碱
CAS编号:	518-94-5
化学分子式：	C₃₈H₄₂N₂O₆
化学分子量：	622.7 g/mol
SMILES：	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	cycleanine isocycleanine

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	5mg	HPLC≥98%	640	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1440	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 -2.5332 0.9012 -1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -0.9018 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 3.0908 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -3.0908 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 2.7959 2.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -2.7956 2.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1640 -2.3499 -1.3426 N 0 0 2 0 0 0 0 0 0 0 0 0 5.1640 2.3496 -1.3431 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.8888 -1.6632 -1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8887 1.6630 -1.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1987 -0.4531 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 0.4531 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8074 -2.8847 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 2.8846 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 -0.5491 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 0.5492 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -1.7646 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 1.7651 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -2.6019 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 2.6020 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 0.7642 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -0.7642 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -2.1958 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 2.1957 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 -3.3642 -2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 3.3637 -2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 0.5404 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 -0.5405 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 1.8620 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 -1.8619 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 1.7394 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -1.7395 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -2.1463 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 1.8990 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -1.8971 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 2.1438 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 1.4039 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -1.4041 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 1.4966 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -1.7489 -1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.7463 -1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -1.4947 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 3.9709 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -3.9707 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 2.9390 3.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 -2.9368 3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 -1.2775 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 1.2770 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 -3.6301 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7357 -3.4093 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 3.6305 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 3.4089 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1681 -2.1700 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1793 -1.4238 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 2.1708 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 1.4246 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -3.6175 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -2.7048 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 3.6174 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 2.7054 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -4.2521 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -2.9535 -3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0258 -3.6916 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 4.2517 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 2.9529 -3.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0256 3.6911 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 0.4625 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -0.4624 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -2.3988 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 1.9430 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -1.9393 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 2.3947 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 1.2126 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -1.6822 -2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 1.6778 -2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -1.2093 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9329 4.2301 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 3.5188 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 4.8872 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -3.5184 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -4.8869 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -4.2302 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 3.0721 3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 2.0669 4.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 3.8271 4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 -3.0684 3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -2.0643 4.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -3.8250 4.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 37 1 0 0 0 0 2 22 1 0 0 0 0 2 38 1 0 0 0 0 3 29 1 0 0 0 0 3 43 1 0 0 0 0 4 30 1 0 0 0 0 4 44 1 0 0 0 0 5 31 1 0 0 0 0 5 45 1 0 0 0 0 6 32 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 17 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 18 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 27 2 0 0 0 0 16 18 1 0 0 0 0 16 28 2 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 33 2 0 0 0 0 23 35 1 0 0 0 0 24 34 2 0 0 0 0 24 36 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 31 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 68 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 33 40 1 0 0 0 0 33 69 1 0 0 0 0 34 39 1 0 0 0 0 34 70 1 0 0 0 0 35 42 2 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 41 1 0 0 0 0 38 40 2 0 0 0 0 38 42 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 42 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

(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene

4.2 InChl

InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1

4.3 InChlKey

ANOXEUSGZWSCQL-LOYHVIPDSA-N

4.4 Canonical SMILES

CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC

4.5 lsomeric SMILES

CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)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 2.50258 3.63202 0 0
M  V30 2 N 3.35849 3.1149 0 0
M  V30 3 C 4.23429 3.59757 0 0
M  V30 4 C 5.0902 3.08045 0 0
M  V30 5 C 5.07031 2.08065 0 0
M  V30 6 C 5.92622 1.56352 0 0
M  V30 7 C 5.90633 0.563719 0 0
M  V30 8 C 5.03053 0.0810423 0 0
M  V30 9 C 4.17462 0.598168 0 0
M  V30 10 C 4.19451 1.59797 0 0
M  V30 11 C 3.3386 2.1151 0 0
M  V30 12 C 2.78823 2.35149 0 0
M  V30 13 C 2.19093 2.39638 0 0
M  V30 14 C 1.61142 2.24489 0 0
M  V30 15 C 1.11249 1.91344 0 0
M  V30 16 C 0.748224 1.43795 0 0
M  V30 17 C 0.693888 2.30227 0 0
M  V30 18 C 1.41524 2.78148 0 0
M  V30 19 O 0.558083 0.869939 0 0
M  V30 20 C 0.562675 0.27097 0 0
M  V30 21 C 0.761504 -0.294054 0 0
M  V30 22 C 1.13302 -0.763904 0 0
M  V30 23 C 1.63697 -1.08766 0 0
M  V30 24 C 2.21874 -1.23025 0 0
M  V30 25 C 2.81528 -1.17621 0 0
M  V30 26 C 3.36196 -0.931402 0 0
M  V30 27 C 3.79952 -0.522352 0 0
M  V30 28 O 4.08056 0.00661181 0 0
M  V30 29 C 3.71086 -1.38383 0 0
M  V30 30 C 2.92047 -1.73778 0 0
M  V30 31 N 0.461402 -1.5048 0 0
M  V30 32 C -0.516042 -1.29361 0 0
M  V30 33 C 0.236164 -1.59691 0 0
M  V30 34 C 0.874937 -1.09714 0 0
M  V30 35 C 0.250414 -1.09714 0 0
M  V30 36 C -0.138969 -0.608864 0 0
M  V30 37 C 0 -0 0 0
M  V30 38 O -0.781831 0.62349 0 0
M  V30 39 C -0.632789 1.61232 0 0
M  V30 40 O -1.1139 -0.831385 0 0
M  V30 41 C -1.79407 -0.0983335 0 0
M  V30 42 C 0.767226 -2.45689 0 0
M  V30 43 O 5.01064 -0.91876 0 0
M  V30 44 C 4.13484 -1.40144 0 0
M  V30 45 O 6.76224 0.0465937 0 0
M  V30 46 C 7.63804 0.52927 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 9
M  V30 12 1 8 43
M  V30 13 1 9 28
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 19
M  V30 24 2 17 18
M  V30 25 1 19 20
M  V30 26 1 20 37
M  V30 27 2 20 21
M  V30 28 1 21 34
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 22 31
M  V30 32 1 23 24
M  V30 33 1 24 30
M  V30 34 2 24 25
M  V30 35 1 25 26
M  V30 36 2 26 27
M  V30 37 1 27 28
M  V30 38 1 27 29
M  V30 39 2 29 30
M  V30 40 1 31 32
M  V30 41 1 31 42
M  V30 42 1 32 33
M  V30 43 1 33 34
M  V30 44 2 34 35
M  V30 45 1 35 36
M  V30 46 2 36 37
M  V30 47 1 36 40
M  V30 48 1 37 38
M  V30 49 1 38 39
M  V30 50 1 40 41
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
白屈菜	Chelidonii Herba	-
白药子	Radix Stephaniae Cepharanthae.	-
地不容	Delavay Stephania	Stephania delavayi [Syn. Stephania epigaea ]
光叶地不容	Glabrousleaf Stephania	Stephania glabra
轮环藤	Racemose Cyclea	Cyclea racemosa
南轮环藤	Tonkin Cyclea	Cyclea tonkinensis
四川轮环藤	Szechwan Cyclea	Cyclea sutchuenensis
蛙式独活	Wallich Cowparsnip	Heracleum wallichii
锡生藤	Common Cissampelos	Cissampelos pareira

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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