CAS号:50335-03-0-毛壳球菌素A - Chaetoglobosin A-科华智慧

1. 主信息

英文名:	Chaetoglobosin A
中文名:	毛壳球菌素A
CAS编号:	50335-03-0
化学分子式：	C₃₂H₃₆N₂O₅
化学分子量：	528.6 g/mol
SMILES：	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)C=CC(=O)C(C(=C1)C)O)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≥98%	730	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	2700	点击购买	2-8℃	现货	-

回顶

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 -0.7683 3.2177 -1.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 1.6762 2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -1.3182 1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 -3.2615 -1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9636 -3.5182 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 1.1199 1.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 -0.7102 2.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 2.7296 -1.4564 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6806 2.8385 -0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9494 0.3480 -0.7365 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8533 1.3461 -1.9309 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1917 0.5506 0.3453 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3234 1.5233 -0.1595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2660 0.4194 0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5504 3.7751 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 1.1977 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 1.3089 -2.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.8166 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 1.6719 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 -0.9624 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 1.8321 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 -1.5182 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -0.8838 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 1.9038 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 -0.9464 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -0.7400 2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -2.1973 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 1.0102 0.7713 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4907 -0.8342 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 -1.0868 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 -2.7669 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7319 -0.4476 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3275 1.1638 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -0.8556 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1586 -2.6695 -0.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6112 -1.2286 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 -1.1097 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0168 -0.9957 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 -0.7657 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 3.6029 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -0.6490 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 0.9893 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 1.0833 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.0183 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 4.7060 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 3.4454 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 4.0225 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 1.8964 -3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 1.7168 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 0.2810 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 1.4899 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 1.6112 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -1.5981 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -1.4712 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 1.9096 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -1.3690 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 1.6391 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 2.9469 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 -0.6551 3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 -2.2634 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4631 1.3733 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 -0.6114 3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 -1.1744 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 -0.8942 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 2.2074 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1759 0.5579 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0761 0.8534 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6507 -0.7668 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.0189 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1248 -1.2170 -2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0314 -1.0157 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 -1.0153 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0091 0.3120 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 -1.2542 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 -4.4343 -0.8537 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 16 2 0 0 0 0 3 18 2 0 0 0 0 4 31 2 0 0 0 0 5 35 1 0 0 0 0 5 75 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 51 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 7 62 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 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 17 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 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 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 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 22 1 0 0 0 0 19 21 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 22 27 2 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 61 1 0 0 0 0 29 34 2 0 0 0 0 30 37 1 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 38 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 39 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

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/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1

4.3 InChlKey

OUMWCYMRLMEZJH-VOXRAUTJSA-N

4.4 Canonical SMILES

CC1CC=CC2C3C(O3)(C(C4C2(C(=O)C=CC(=O)C(C(=C1)C)O)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]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)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 C -6.74292 2.71635 0 0
M  V30 21 C -7.46412 2.02362 0 0
M  V30 22 C -7.24292 3.58237 0 0
M  V30 23 O -5.82267 3.99375 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 21
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 2 15 16
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 17 19
M  V30 26 1 19 20
M  V30 27 1 19 23
M  V30 28 2 20 21
M  V30 29 1 20 22
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

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型