CAS号:11051-88-0-可皆霉素 - Cochliodinol-科华智慧

1. 主信息

英文名:	Cochliodinol
中文名:	可皆霉素
CAS编号:	11051-88-0
化学分子式：	C₃₂H₃₀N₂O₄
化学分子量：	506.6 g/mol
SMILES：	CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=C(C=C5)CC=C(C)C)O)C
来源：	微生物
结构类型：	-
其它名称或标识：	cochliodinol

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	500μg	HPLC≥95%	700	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥95%	2700	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 68 72 0 0 0 0 0 0 0999 V2000 -1.1093 2.0687 -2.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 2.0688 2.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 2.1036 -2.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 2.1083 2.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 2.8100 -0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 2.8060 0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 2.0723 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 2.0699 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 0.9454 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 0.9422 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 2.0797 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 2.0784 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 1.4358 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 1.4317 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 3.2041 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 3.2011 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 -0.4493 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -0.4522 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 2.0798 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 2.0794 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 2.0880 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 2.0898 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 -1.2995 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -1.3032 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1541 0.5980 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 0.5931 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 -0.7817 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9273 -0.7865 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 -2.7781 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4332 -2.7816 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -3.3552 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 -3.3592 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -4.0042 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -4.0076 -1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 -4.5553 2.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -4.2396 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -4.5591 -2.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -4.2419 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 4.2555 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 4.2524 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -0.8564 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 -0.8586 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7440 3.4366 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 3.4319 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1578 1.0002 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1555 0.9945 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7878 -1.4484 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 -1.4539 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 -3.2615 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 -3.0323 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -3.2656 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -3.0350 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4242 -3.2270 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 -3.2318 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 2.0554 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 2.0699 3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 -4.3858 3.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 -5.6345 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 -4.0753 3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -3.5049 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -4.1759 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 -5.2407 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -4.0787 -3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -5.6382 -2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -4.3905 -3.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -5.2430 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -4.1774 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -3.5071 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 55 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 22 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 41 1 0 0 0 0 18 24 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2,5-dihydroxy-3,6-bis[5-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

4.2 InChl

InChI=1S/C32H30N2O4/c1-17(2)5-7-19-9-11-25-21(13-19)23(15-33-25)27-29(35)31(37)28(32(38)30(27)36)24-16-34-26-12-10-20(14-22(24)26)8-6-18(3)4/h5-6,9-16,33-35,38H,7-8H2,1-4H3

4.3 InChlKey

ZXRULNXZJSCTQQ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=C(C=C5)CC=C(C)C)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 9.09921 1.64728 0 0
M  V30 2 C 8.89129 2.62543 0 0
M  V30 3 C 7.94024 2.93444 0 0
M  V30 4 C 7.19709 2.26531 0 0
M  V30 5 C 7.405 1.28716 0 0
M  V30 6 C 6.66186 0.618034 0 0
M  V30 7 C 6.86977 -0.360114 0 0
M  V30 8 C 7.82083 -0.669131 0 0
M  V30 9 C 8.56397 -2.88658e-15 0 0
M  V30 10 C 8.35606 0.978148 0 0
M  V30 11 N 7.82083 -1.66913 0 0
M  V30 12 C 6.86977 -1.97815 0 0
M  V30 13 C 6.28199 -1.16913 0 0
M  V30 14 C 5.28199 -1.16913 0 0
M  V30 15 C 4.78199 -2.03516 0 0
M  V30 16 C 3.78199 -2.03516 0 0
M  V30 17 O 3.28199 -2.90118 0 0
M  V30 18 C 3.28199 -1.16913 0 0
M  V30 19 C 3.78199 -0.303105 0 0
M  V30 20 C 4.78199 -0.303105 0 0
M  V30 21 O 5.28199 0.56292 0 0
M  V30 22 O 3.28199 0.56292 0 0
M  V30 23 C 2.28199 -1.16913 0 0
M  V30 24 C 1.6942 -1.97815 0 0
M  V30 25 N 0.743145 -1.66913 0 0
M  V30 26 C 0.743145 -0.669131 0 0
M  V30 27 C 1.6942 -0.360114 0 0
M  V30 28 C 1.90211 0.618034 0 0
M  V30 29 C 1.15897 1.28716 0 0
M  V30 30 C 0.207912 0.978148 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 C 1.36688 2.26531 0 0
M  V30 33 C 0.623735 2.93444 0 0
M  V30 34 C 0.831647 3.91259 0 0
M  V30 35 C 1.7827 4.22161 0 0
M  V30 36 C 0.0885019 4.58172 0 0
M  V30 37 O 5.28199 -2.90118 0 0
M  V30 38 C 9.63444 3.29456 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 2 38
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 1 7 13
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 11
M  V30 13 2 9 10
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 14 20
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 37
M  V30 21 2 16 17
M  V30 22 1 16 18
M  V30 23 2 18 19
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 19 22
M  V30 27 2 20 21
M  V30 28 1 23 27
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 1 25 26
M  V30 32 1 26 31
M  V30 33 2 26 27
M  V30 34 1 27 28
M  V30 35 2 28 29
M  V30 36 1 29 30
M  V30 37 1 29 32
M  V30 38 2 30 31
M  V30 39 1 32 33
M  V30 40 2 33 34
M  V30 41 1 34 35
M  V30 42 1 34 36
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