CAS号:28097-03-2-毛壳素 - Chaetocin a-科华智慧

1. 主信息

英文名:	Chaetocin a
中文名:	毛壳素
CAS编号:	28097-03-2
化学分子式：	C₃₀H₂₈N₆O₆S₄
化学分子量：	696.8 g/mol
SMILES：	CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C
来源：	微生物
结构类型：	-
其它名称或标识：	chaetocin

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	98%	1040	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	2700	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	5500	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 74 83 0 1 0 0 0 0 0999 V2000 -3.4780 -0.4995 2.3554 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -0.4995 -2.3554 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 -0.6714 1.5840 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -0.6714 -1.5840 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 0.3640 -1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5767 0.3640 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 -3.4404 0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -3.4404 -0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0829 -2.0358 -2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -2.0358 2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -0.2634 -0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -0.2634 0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 2.0462 -0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 2.0462 0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 -2.5921 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -2.5920 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.4928 0.3286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6899 0.4927 -0.3286 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8449 0.6723 -0.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8448 0.6723 0.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0051 -0.8382 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -0.8382 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 -1.0379 0.8969 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5195 -1.0378 -0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8694 1.7142 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 1.7141 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 2.5561 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 2.5561 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -0.3509 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -0.3510 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -2.4895 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 -2.4894 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0217 -1.3757 -0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0217 -1.3757 0.0911 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2291 2.0550 2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 2.0549 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 3.7761 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 3.7762 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3552 -1.5766 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 -1.5765 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 3.2726 2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 3.2725 -2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 -3.9067 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 -3.9067 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 4.1289 2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 4.1288 -2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6329 0.3768 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.3768 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -1.7336 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -0.7932 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -1.7336 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.7931 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 2.3856 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 2.3855 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 1.3978 2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 1.3978 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 4.4462 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 4.4463 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9132 -0.6368 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 -2.3095 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 -0.6462 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 -2.3164 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.5571 3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 3.5571 -3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 -4.0572 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 -4.6975 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -3.9935 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -4.6973 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -3.9930 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 -4.0579 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 5.0760 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 5.0759 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9381 -2.1580 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 -1.2996 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 29 2 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 39 1 0 0 0 0 9 73 1 0 0 0 0 10 40 1 0 0 0 0 10 74 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 29 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 13 53 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 14 54 1 0 0 0 0 15 31 1 0 0 0 0 15 33 1 0 0 0 0 15 43 1 0 0 0 0 16 32 1 0 0 0 0 16 34 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 35 2 0 0 0 0 26 28 1 0 0 0 0 26 36 2 0 0 0 0 27 37 2 0 0 0 0 28 38 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 35 55 1 0 0 0 0 36 42 1 0 0 0 0 36 56 1 0 0 0 0 37 45 1 0 0 0 0 37 57 1 0 0 0 0 38 46 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 41 45 2 0 0 0 0 41 63 1 0 0 0 0 42 46 2 0 0 0 0 42 64 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 44 68 1 0 0 0 0 44 69 1 0 0 0 0 44 70 1 0 0 0 0 45 71 1 0 0 0 0 46 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3R,11R,14S)-14-(hydroxymethyl)-3-[(1S,3R,11R,14S)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

4.2 InChl

InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1

4.3 InChlKey

PZPPOCZWRGNKIR-PNVYSBBASA-N

4.4 Canonical SMILES

CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C

4.5 lsomeric SMILES

CN1C(=O)[C@@]23C[C@]4([C@@H](N2C(=O)[C@@]1(SS3)CO)NC5=CC=CC=C54)[C@]67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)CO)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 55 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.81012 1.92801 0 0
M  V30 2 N -8.07047 2.52702 0 0
M  V30 3 C -7.11857 2.1616 0 0
M  V30 4 O -6.96974 1.22153 0 0
M  V30 5 C -6.32608 2.80318 0 0
M  V30 6 C -5.31883 2.64365 0 0
M  V30 7 C -4.85584 3.5523 0 0
M  V30 8 C -5.57696 4.27342 0 0
M  V30 9 N -6.48562 3.81043 0 0
M  V30 10 C -7.43752 4.17585 0 0
M  V30 11 O -7.58635 5.11592 0 0
M  V30 12 C -8.23008 3.53408 0 0
M  V30 13 S -7.51778 3.64692 0 0
M  V30 14 S -6.77991 3.36366 0 0
M  V30 15 C -8.90337 3.7925 0 0
M  V30 16 O -9.29613 3.18766 0 0
M  V30 17 N -5.11398 5.18208 0 0
M  V30 18 C -4.10672 5.02254 0 0
M  V30 19 C -3.31418 5.66433 0 0
M  V30 20 C -2.3621 5.29886 0 0
M  V30 21 C -2.20257 4.29161 0 0
M  V30 22 C -2.99511 3.64982 0 0
M  V30 23 C -3.94719 4.01529 0 0
M  V30 24 C -2.23142 0.927875 0 0
M  V30 25 C -1.68603 0.177208 0 0
M  V30 26 C -0.803564 0.463938 0 0
M  V30 27 C -9.9555e-16 -8.06242e-16 0 0
M  V30 28 O 4.80402e-16 -0.927875 0 0
M  V30 29 N 0.803564 0.463938 0 0
M  V30 30 C 0.803564 1.39181 0 0
M  V30 31 C -2.24188e-15 1.85575 0 0
M  V30 32 O -2.40201e-15 2.78363 0 0
M  V30 33 N -0.803564 1.39181 0 0
M  V30 34 C -1.68603 1.67854 0 0
M  V30 35 N -2.23142 2.42921 0 0
M  V30 36 C -3.11388 2.14248 0 0
M  V30 37 C -3.91744 2.60642 0 0
M  V30 38 C -4.72101 2.14248 0 0
M  V30 39 C -4.72101 1.2146 0 0
M  V30 40 C -3.91744 0.750667 0 0
M  V30 41 C -3.11388 1.2146 0 0
M  V30 42 S 0.803564 0.463938 0 0
M  V30 43 S 0 -0 0 0
M  V30 44 C 1.2675 2.19538 0 0
M  V30 45 O 2.19538 2.19538 0 0
M  V30 46 C 1.60713 3.20268e-16 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 5
M  V30 6 1 5 9
M  V30 7 1 5 14
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 23
M  V30 11 1 7 8
M  V30 12 1 7 24
M  V30 13 1 8 9
M  V30 14 1 8 17
M  V30 15 1 9 10
M  V30 16 2 10 11
M  V30 17 1 10 12
M  V30 18 1 12 13
M  V30 19 1 12 15
M  V30 20 1 13 14
M  V30 21 1 15 16
M  V30 22 1 17 18
M  V30 23 1 18 23
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 2 22 23
M  V30 29 1 24 34
M  V30 30 1 24 41
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 26 33
M  V30 34 1 26 43
M  V30 35 1 26 27
M  V30 36 2 27 28
M  V30 37 1 27 29
M  V30 38 1 29 30
M  V30 39 1 29 46
M  V30 40 1 30 31
M  V30 41 1 30 42
M  V30 42 1 30 44
M  V30 43 2 31 32
M  V30 44 1 31 33
M  V30 45 1 33 34
M  V30 46 1 34 35
M  V30 47 1 35 36
M  V30 48 1 36 41
M  V30 49 2 36 37
M  V30 50 1 37 38
M  V30 51 2 38 39
M  V30 52 1 39 40
M  V30 53 2 40 41
M  V30 54 1 42 43
M  V30 55 1 44 45
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