CAS号:59787-61-0-环孢菌素C - Cyclosporin C-科华智慧

1. 主信息

英文名:	Cyclosporin C
中文名:	环孢菌素C
CAS编号:	59787-61-0
化学分子式：	C₆₂H₁₁₁N₁₁O₁₃
化学分子量：	1218.6 g/mol
SMILES：	CC=CCC(C)C(C1C(=O)NC(C(=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)N1C)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)C(C)O)O
来源：	-
结构类型：	-
其它名称或标识：	7-threonine-cyclosporin A cyclosporin C

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	98%	640	点击购买	-20℃	现货	-
科华智慧	20mg	95%	2800	点击购买	-20℃	现货	-
科华智慧	100mg	95%	8800	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

补充中

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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-[(1R)-1-hydroxyethyl]-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/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/b26-25+/t39-,40+,41-,42-,43+,44+,45+,46+,48+,49+,50+,51+,52-/m1/s1

4.3 InChlKey

JTOKYIBTLUQVQV-QRVTZXGZSA-N

4.4 Canonical SMILES

CC=CCC(C)C(C1C(=O)NC(C(=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)N1C)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)C(C)O)O

4.5 lsomeric SMILES

C/C=C/C[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=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)N1C)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)[C@@H](C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 86 86 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.347941 -4.58369 0 0
M  V30 2 C 0.540894 -4.12547 0 0
M  V30 3 C 0.588476 -3.1266 0 0
M  V30 4 C -0.252778 -2.58596 0 0
M  V30 5 C -0.205196 -1.58709 0 0
M  V30 6 C 0.68364 -1.12886 0 0
M  V30 7 C -1.04645 -1.04645 0 0
M  V30 8 C -0.998867 -0.0475819 0 0
M  V30 9 C -1.98869 0.0947329 0 0
M  V30 10 O -2.22445 -0.877079 0 0
M  V30 11 N -2.93369 0.421801 0 0
M  V30 12 C -3.79972 0.921801 0 0
M  V30 13 C -4.55546 1.57666 0 0
M  V30 14 O -5.2792 0.886583 0 0
M  V30 15 N -5.17362 2.36271 0 0
M  V30 16 C -5.63185 3.25155 0 0
M  V30 17 C -5.91358 4.21104 0 0
M  V30 18 O -6.89551 4.02179 0 0
M  V30 19 N -6.00864 5.20652 0 0
M  V30 20 C -5.91358 6.20199 0 0
M  V30 21 C -5.63185 7.16148 0 0
M  V30 22 O -6.56022 7.53314 0 0
M  V30 23 N -5.17362 8.05032 0 0
M  V30 24 C -4.55546 8.83637 0 0
M  V30 25 C -3.79972 9.49123 0 0
M  V30 26 O -4.37977 10.3058 0 0
M  V30 27 N -2.93369 9.99123 0 0
M  V30 28 C -1.98869 10.3183 0 0
M  V30 29 C -0.998867 10.4606 0 0
M  V30 30 O -1.04645 11.4595 0 0
M  V30 31 N 5.32907e-15 10.413 0 0
M  V30 32 C 0.971812 10.1773 0 0
M  V30 33 C 1.88144 9.76186 0 0
M  V30 34 O 2.38144 10.6279 0 0
M  V30 35 N 2.69602 9.1818 0 0
M  V30 36 C 3.3861 8.45807 0 0
M  V30 37 C 3.92674 7.61681 0 0
M  V30 38 O 4.81557 8.07504 0 0
M  V30 39 N 4.2984 6.68844 0 0
M  V30 40 C 4.48765 5.70652 0 0
M  V30 41 C 4.48765 4.70652 0 0
M  V30 42 O 5.48312 4.61146 0 0
M  V30 43 N 4.2984 3.72459 0 0
M  V30 44 C 3.92674 2.79622 0 0
M  V30 45 C 3.3861 1.95496 0 0
M  V30 46 O 4.17215 1.33681 0 0
M  V30 47 N 2.69602 1.23123 0 0
M  V30 48 C 1.88144 0.651174 0 0
M  V30 49 C 0.971812 0.235759 0 0
M  V30 50 O 1.29888 -0.709242 0 0
M  V30 51 N 0 0 0 0
M  V30 52 C 0.142315 -0.989821 0 0
M  V30 53 C 2.38144 -0.214851 0 0
M  V30 54 C 1.88144 -1.08088 0 0
M  V30 55 C 3.38144 -0.214851 0 0
M  V30 56 C 3.35088 0.475481 0 0
M  V30 57 C 4.81557 2.33799 0 0
M  V30 58 C 5.65683 2.87863 0 0
M  V30 59 C 6.54566 2.42041 0 0
M  V30 60 C 5.60925 3.8775 0 0
M  V30 61 C 5.25789 3.44285 0 0
M  V30 62 C 5.48312 5.80157 0 0
M  V30 63 C 5.89854 6.7112 0 0
M  V30 64 C 6.89401 6.80626 0 0
M  V30 65 C 5.31848 7.52578 0 0
M  V30 66 C 5.25789 6.97018 0 0
M  V30 67 C 4.17215 9.07622 0 0
M  V30 68 C 1.29888 11.1223 0 0
M  V30 69 C -2.22445 11.2901 0 0
M  V30 70 C -3.18394 11.5718 0 0
M  V30 71 C -3.4197 12.5437 0 0
M  V30 72 C -3.90767 10.8818 0 0
M  V30 73 C -3.3491 10.9009 0 0
M  V30 74 C -5.2792 9.52645 0 0
M  V30 75 C -5.04344 10.4983 0 0
M  V30 76 C -6.23869 9.24471 0 0
M  V30 77 C -6.89551 6.39124 0 0
M  V30 78 C -7.22258 7.33624 0 0
M  V30 79 C -6.56772 8.09199 0 0
M  V30 80 C -8.20451 7.52549 0 0
M  V30 81 C -7.00864 5.20652 0 0
M  V30 82 C -6.01488 1.82207 0 0
M  V30 83 C -4.37977 0.107225 0 0
M  V30 84 C -5.37524 0.202281 0 0
M  V30 85 O -3.96436 -0.802407 0 0
M  V30 86 O -1.93528 -1.50468 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 7 86
M  V30 9 1 8 51
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 83
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 16
M  V30 19 1 15 82
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 17 19
M  V30 23 1 19 20
M  V30 24 1 19 81
M  V30 25 1 20 21
M  V30 26 1 20 77
M  V30 27 2 21 22
M  V30 28 1 21 23
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 24 74
M  V30 32 2 25 26
M  V30 33 1 25 27
M  V30 34 1 27 28
M  V30 35 1 27 73
M  V30 36 1 28 29
M  V30 37 1 28 69
M  V30 38 2 29 30
M  V30 39 1 29 31
M  V30 40 1 31 32
M  V30 41 1 32 33
M  V30 42 1 32 68
M  V30 43 2 33 34
M  V30 44 1 33 35
M  V30 45 1 35 36
M  V30 46 1 36 37
M  V30 47 1 36 67
M  V30 48 2 37 38
M  V30 49 1 37 39
M  V30 50 1 39 40
M  V30 51 1 39 66
M  V30 52 1 40 41
M  V30 53 1 40 62
M  V30 54 2 41 42
M  V30 55 1 41 43
M  V30 56 1 43 44
M  V30 57 1 43 61
M  V30 58 1 44 45
M  V30 59 1 44 57
M  V30 60 2 45 46
M  V30 61 1 45 47
M  V30 62 1 47 48
M  V30 63 1 47 56
M  V30 64 1 48 49
M  V30 65 1 48 53
M  V30 66 2 49 50
M  V30 67 1 49 51
M  V30 68 1 51 52
M  V30 69 1 53 54
M  V30 70 1 53 55
M  V30 71 1 57 58
M  V30 72 1 58 59
M  V30 73 1 58 60
M  V30 74 1 62 63
M  V30 75 1 63 64
M  V30 76 1 63 65
M  V30 77 1 69 70
M  V30 78 1 70 71
M  V30 79 1 70 72
M  V30 80 1 74 75
M  V30 81 1 74 76
M  V30 82 1 77 78
M  V30 83 1 78 79
M  V30 84 1 78 80
M  V30 85 1 83 84
M  V30 86 1 83 85
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