CAS号:59865-13-3-环孢素A（USP级） - cyclosporin A-科华智慧

1. 主信息

英文名:	cyclosporin A
中文名:	环孢素A（USP级）
CAS编号:	59865-13-3
化学分子式：	C₆₂H₁₁₁N₁₁O₁₂
化学分子量：	1202.6 g/mol
SMILES：	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
来源：	-
结构类型：	氨基酸/肽类
其它名称或标识：	Ciclosporin CsA Neoral CsA-Neoral CsANeoral CyA NOF

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	Purity≥98%	400	点击购买	2-8℃	现货	-
科华智慧	250mg	USP级，98%	48	点击购买	2-8℃	现货	-
科华智慧	1g	USP级，98%	144	点击购买	2-8℃	现货	-
科华智慧	5g	USP级，98%	520	点击购买	2-8℃	现货	-
科华智慧	25g	USP级，98%	1600	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

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4. 国际命名与标识

4.1 IUPAC Name

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

4.2 InChl

InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1

4.3 InChlKey

PMATZTZNYRCHOR-CGLBZJNRSA-N

4.4 Canonical SMILES

CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C

4.5 lsomeric SMILES

CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 85 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.21394 2.12972 0 0
M  V30 2 C -0.886873 1.18472 0 0
M  V30 3 C 0.095056 0.995472 0 0
M  V30 4 C 0.376789 1.95496 0 0
M  V30 5 O -0.551579 2.32663 0 0
M  V30 6 N 0.835015 2.8438 0 0
M  V30 7 C 1.45317 3.62985 0 0
M  V30 8 C 2.20892 4.28471 0 0
M  V30 9 O 1.62887 5.09929 0 0
M  V30 10 N 3.07495 4.78471 0 0
M  V30 11 C 4.01995 5.11178 0 0
M  V30 12 C 5.00977 5.2541 0 0
M  V30 13 O 4.96219 6.25296 0 0
M  V30 14 N 6.00864 5.20652 0 0
M  V30 15 C 6.98045 4.97076 0 0
M  V30 16 C 7.89008 4.55534 0 0
M  V30 17 O 8.39008 5.42137 0 0
M  V30 18 N 8.70466 3.97528 0 0
M  V30 19 C 9.39474 3.25155 0 0
M  V30 20 C 9.93538 2.4103 0 0
M  V30 21 O 10.8242 2.86852 0 0
M  V30 22 N 10.307 1.48193 0 0
M  V30 23 C 10.4963 0.5 0 0
M  V30 24 C 10.4963 -0.5 0 0
M  V30 25 O 11.4918 -0.595056 0 0
M  V30 26 N 10.307 -1.48193 0 0
M  V30 27 C 9.93538 -2.4103 0 0
M  V30 28 C 9.39474 -3.25155 0 0
M  V30 29 O 10.1808 -3.86971 0 0
M  V30 30 N 8.70466 -3.97528 0 0
M  V30 31 C 7.89008 -4.55534 0 0
M  V30 32 C 6.98045 -4.97076 0 0
M  V30 33 O 7.30752 -5.91576 0 0
M  V30 34 N 6.00864 -5.20652 0 0
M  V30 35 C 5.00977 -5.2541 0 0
M  V30 36 C 4.01995 -5.11178 0 0
M  V30 37 O 3.78419 -6.08359 0 0
M  V30 38 N 3.07495 -4.78471 0 0
M  V30 39 C 2.20892 -4.28471 0 0
M  V30 40 C 1.45317 -3.62985 0 0
M  V30 41 O 0.72944 -4.31993 0 0
M  V30 42 N 0.835015 -2.8438 0 0
M  V30 43 C 0.376789 -1.95496 0 0
M  V30 44 C 0.095056 -0.995472 0 0
M  V30 45 O -0.886873 -1.18472 0 0
M  V30 46 N 0 -0 0 0
M  V30 47 C -0.551579 -2.32663 0 0
M  V30 48 C -1.33763 -1.70847 0 0
M  V30 49 C -1.19532 -0.718647 0 0
M  V30 50 C -2.266 -2.08013 0 0
M  V30 51 C -3.05205 -1.46197 0 0
M  V30 52 C -2.90974 -0.47215 0 0
M  V30 53 C -1.98137 -0.100488 0 0
M  V30 54 O -0.693894 -3.31645 0 0
M  V30 55 C -0.00623841 -3.38444 0 0
M  V30 56 C 1.62887 -5.09929 0 0
M  V30 57 C 0.633395 -5.00423 0 0
M  V30 58 C 2.04428 -6.00892 0 0
M  V30 59 C 2.65953 -5.69435 0 0
M  V30 60 C 4.96219 -6.25296 0 0
M  V30 61 C 5.80344 -6.79361 0 0
M  V30 62 C 5.75586 -7.79247 0 0
M  V30 63 C 6.69228 -6.33538 0 0
M  V30 64 C 6.15095 -6.19634 0 0
M  V30 65 C 8.39008 -5.42137 0 0
M  V30 66 C 9.39008 -5.42137 0 0
M  V30 67 C 9.89008 -6.28739 0 0
M  V30 68 C 9.89008 -4.55534 0 0
M  V30 69 C 9.35952 -4.73103 0 0
M  V30 70 C 10.8242 -2.86852 0 0
M  V30 71 C 11.4918 0.595056 0 0
M  V30 72 C 10.1808 3.86971 0 0
M  V30 73 C 11.1092 3.49805 0 0
M  V30 74 C 11.2515 2.50823 0 0
M  V30 75 C 11.8952 4.11621 0 0
M  V30 76 C 9.35952 4.73103 0 0
M  V30 77 C 7.30752 5.91576 0 0
M  V30 78 C 8.28945 6.10501 0 0
M  V30 79 C 6.65266 6.67151 0 0
M  V30 80 C 3.78419 6.08359 0 0
M  V30 81 C 4.50793 6.77367 0 0
M  V30 82 C 5.46742 6.49194 0 0
M  V30 83 C 4.27217 7.74548 0 0
M  V30 84 C 2.65953 5.69435 0 0
M  V30 85 C -0.00623841 3.38444 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 46
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 6 85
M  V30 9 1 7 8
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 1 10 11
M  V30 13 1 10 84
M  V30 14 1 11 12
M  V30 15 1 11 80
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 77
M  V30 21 2 16 17
M  V30 22 1 16 18
M  V30 23 1 18 19
M  V30 24 1 18 76
M  V30 25 1 19 20
M  V30 26 1 19 72
M  V30 27 2 20 21
M  V30 28 1 20 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 1 23 71
M  V30 32 2 24 25
M  V30 33 1 24 26
M  V30 34 1 26 27
M  V30 35 1 27 28
M  V30 36 1 27 70
M  V30 37 2 28 29
M  V30 38 1 28 30
M  V30 39 1 30 31
M  V30 40 1 30 69
M  V30 41 1 31 32
M  V30 42 1 31 65
M  V30 43 2 32 33
M  V30 44 1 32 34
M  V30 45 1 34 35
M  V30 46 1 34 64
M  V30 47 1 35 36
M  V30 48 1 35 60
M  V30 49 2 36 37
M  V30 50 1 36 38
M  V30 51 1 38 39
M  V30 52 1 38 59
M  V30 53 1 39 40
M  V30 54 1 39 56
M  V30 55 2 40 41
M  V30 56 1 40 42
M  V30 57 1 42 43
M  V30 58 1 42 55
M  V30 59 1 43 44
M  V30 60 1 43 47
M  V30 61 2 44 45
M  V30 62 1 44 46
M  V30 63 1 47 48
M  V30 64 1 47 54
M  V30 65 1 48 49
M  V30 66 1 48 50
M  V30 67 1 50 51
M  V30 68 2 51 52
M  V30 69 1 52 53
M  V30 70 1 56 57
M  V30 71 1 56 58
M  V30 72 1 60 61
M  V30 73 1 61 62
M  V30 74 1 61 63
M  V30 75 1 65 66
M  V30 76 1 66 67
M  V30 77 1 66 68
M  V30 78 1 72 73
M  V30 79 1 73 74
M  V30 80 1 73 75
M  V30 81 1 77 78
M  V30 82 1 77 79
M  V30 83 1 80 81
M  V30 84 1 81 82
M  V30 85 1 81 83
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