CAS号:50645-76-6-毛壳球菌素C - Chaetoglobosin C-科华智慧

1. 主信息

英文名:	Chaetoglobosin C
中文名:	毛壳球菌素C
CAS编号:	50645-76-6
化学分子式：	C₃₂H₃₆N₂O₅
化学分子量：	528.6 g/mol
SMILES：	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C
来源：	微生物
结构类型：	-
其它名称或标识：	chaetoglobosin A chaetoglobosin B chaetoglobosin C chaetoglobosin D chaetoglobosin E

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	1mg	HPLC≥95%	1280	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥95%	3375	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 75 80 0 1 0 0 0 0 0999 V2000 0.5193 4.4683 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 -0.5403 -1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 0.7502 2.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -3.9074 1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.1032 1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 0.1155 -0.6785 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3482 0.0559 0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 3.6869 -0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4942 3.1556 -0.9922 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7719 1.5463 1.0869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5015 0.9951 0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8156 3.0976 1.1792 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3825 2.1413 -0.3066 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9942 0.9499 0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0852 0.1062 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 4.2049 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 3.6187 1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 0.1981 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 1.6524 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 0.1460 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -1.2527 1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 1.6125 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 -0.1396 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.9915 2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 1.1336 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -1.2685 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 0.6601 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -0.1891 -1.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9074 -1.1236 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -2.7171 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -2.4067 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 -1.3472 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -0.4708 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -1.8937 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -2.0639 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 -2.1100 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 -3.3556 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8729 -3.1848 -1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 -3.2295 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 3.0432 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 1.1794 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 3.4045 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 2.6715 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 1.7061 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 5.0027 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 4.6440 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 3.4340 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 4.7080 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 3.3763 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 3.1892 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 -0.3837 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 1.3314 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 0.7090 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -0.7945 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -1.2189 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -1.7949 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 1.9386 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -2.7629 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.3453 3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 1.0272 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 1.9166 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4955 1.6020 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 -0.0776 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2858 0.4223 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 -2.5601 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -1.5847 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5536 0.3314 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 -1.4083 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6658 -0.5464 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 -1.9319 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -4.2360 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3721 -3.9343 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 -4.1959 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 -3.2730 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -3.1108 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 30 2 0 0 0 0 5 34 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 51 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 64 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 30 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 62 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 63 1 0 0 0 0 29 35 2 0 0 0 0 30 34 1 0 0 0 0 31 37 1 0 0 0 0 31 65 1 0 0 0 0 32 36 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 70 1 0 0 0 0 36 39 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(7Z,9S,11E,13R,14S,16R,17S,18R,19S)-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone

4.2 InChl

InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27,29,33H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14-/t17-,19-,22-,24-,27-,29-,31+,32?/m0/s1

4.3 InChlKey

RIZAHVBYKWUPHQ-JZDGHNCDSA-N

4.4 Canonical SMILES

CC1CC=CC2C3C(O3)(C(C4C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C

4.5 lsomeric SMILES

C[C@H]/1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4C2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.77755 -1.15555 0 0
M  V30 2 C 7.78079 -1.07508 0 0
M  V30 3 C 7.62038 -0.0880341 0 0
M  V30 4 C 7.01964 0.711409 0 0
M  V30 5 C 6.11618 1.1401 0 0
M  V30 6 C 5.117 1.09984 0 0
M  V30 7 C 5.117 2.09984 0 0
M  V30 8 C 4.25097 2.59984 0 0
M  V30 9 O 5.117 3.09984 0 0
M  V30 10 C 3.38494 2.09984 0 0
M  V30 11 C 3.38494 1.09984 0 0
M  V30 12 C 4.25097 0.599835 0 0
M  V30 13 C 3.7165 -0.245355 0 0
M  V30 14 O 2.76797 0.0713132 0 0
M  V30 15 C 3.63604 -1.24211 0 0
M  V30 16 C 4.028 -2.16209 0 0
M  V30 17 C 4.80261 -2.79454 0 0
M  V30 18 O 4.37392 -3.69799 0 0
M  V30 19 C 5.7824 -2.99456 0 0
M  V30 20 O 5.82267 -3.99375 0 0
M  V30 21 C 6.74292 -2.71635 0 0
M  V30 22 C 7.46412 -2.02362 0 0
M  V30 23 C 7.24292 -3.58237 0 0
M  V30 24 C 4.04306 -0.378312 0 0
M  V30 25 O 4.71219 -1.12146 0 0
M  V30 26 N 3.04854 -0.482841 0 0
M  V30 27 C 2.6418 0.430705 0 0
M  V30 28 C 1.66365 0.638616 0 0
M  V30 29 C 0.994522 -0.104528 0 0
M  V30 30 C 1.20243 -1.08268 0 0
M  V30 31 N 0.336408 -1.58268 0 0
M  V30 32 C -0.406737 -0.913545 0 0
M  V30 33 C -1.40126 -1.01807 0 0
M  V30 34 C -1.98904 -0.209057 0 0
M  V30 35 C -1.58231 0.704489 0 0
M  V30 36 C -0.587785 0.809017 0 0
M  V30 37 C 0 0 0 0
M  V30 38 C 2.51892 2.59984 0 0
M  V30 39 C 3.38494 3.09984 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 22
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 6 12
M  V30 8 1 6 7
M  V30 9 1 7 9
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 10
M  V30 13 1 8 39
M  V30 14 1 10 11
M  V30 15 1 10 38
M  V30 16 1 11 27
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 24
M  V30 20 2 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 17 19
M  V30 26 2 19 20
M  V30 27 1 19 21
M  V30 28 2 21 22
M  V30 29 1 21 23
M  V30 30 2 24 25
M  V30 31 1 24 26
M  V30 32 1 26 27
M  V30 33 1 27 28
M  V30 34 1 28 29
M  V30 35 1 29 37
M  V30 36 2 29 30
M  V30 37 1 30 31
M  V30 38 1 31 32
M  V30 39 1 32 37
M  V30 40 2 32 33
M  V30 41 1 33 34
M  V30 42 2 34 35
M  V30 43 1 35 36
M  V30 44 2 36 37
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