CAS号:1403-36-7-毛壳菌素 - Chetomin-科华智慧

1. 主信息

英文名:	Chetomin
中文名:	毛壳菌素
CAS编号:	1403-36-7
化学分子式：	C₃₁H₃₀N₆O₆S₄
化学分子量：	710.9 g/mol
SMILES：	CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO
来源：	微生物
结构类型：	-
其它名称或标识：	chaetomin chetomin

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%	1000	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	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 77 85 0 1 0 0 0 0 0999 V2000 4.8825 0.0103 1.7056 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2904 -1.1777 0.7725 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 1.3552 0.4605 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8874 0.1627 1.3011 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -2.2862 -1.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 2.6849 -0.5237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 -2.9992 -1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -1.3072 -0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4270 -0.7154 -1.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2299 -1.5067 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -0.4530 -0.6182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 1.0290 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -1.9688 -0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 0.6380 -1.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2466 0.1192 -1.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 -1.8055 -0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 0.4112 0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1133 -0.6528 -0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0039 0.6385 0.2331 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7227 1.4157 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -0.4540 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9194 -0.8227 -1.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4756 -1.2733 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 1.4578 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -1.8003 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 2.2475 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 0.4716 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 -0.0790 2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 -1.6350 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7146 1.3297 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 2.4583 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 -2.7998 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9963 1.2480 -2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.1094 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -1.0813 3.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 3.1655 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 0.3743 -1.0436 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9681 -2.4328 3.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 3.6426 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 -1.2198 0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3589 4.3330 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -1.0010 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 4.5700 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2978 -0.6226 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3546 0.6308 -3.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0082 -2.2082 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -3.2009 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 -0.5532 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 2.2244 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 1.8668 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -2.8287 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -0.4541 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 0.9606 3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 -1.3339 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 -1.5316 -2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -3.8471 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9536 1.0605 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 2.3286 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 0.8192 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 2.0737 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 0.5311 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -0.8143 4.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 3.0154 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -3.2007 4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 3.8709 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3825 -3.5000 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 5.0633 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 5.4879 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 1.7218 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3114 0.3486 -3.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 0.2074 -3.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7792 -2.6510 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1479 -3.0270 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 -3.3520 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 -3.4714 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -3.8420 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5659 -1.3362 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 40 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 29 1 0 0 0 0 7 66 1 0 0 0 0 8 42 2 0 0 0 0 9 44 2 0 0 0 0 10 46 1 0 0 0 0 10 77 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 33 1 0 0 0 0 15 37 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 40 1 0 0 0 0 16 42 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 28 2 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 25 32 2 0 0 0 0 26 31 1 0 0 0 0 26 36 2 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 35 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 39 2 0 0 0 0 32 38 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 37 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 38 2 0 0 0 0 35 62 1 0 0 0 0 36 41 1 0 0 0 0 36 63 1 0 0 0 0 37 42 1 0 0 0 0 38 64 1 0 0 0 0 39 43 1 0 0 0 0 39 65 1 0 0 0 0 40 44 1 0 0 0 0 40 46 1 0 0 0 0 41 43 2 0 0 0 0 41 67 1 0 0 0 0 43 68 1 0 0 0 0 45 69 1 0 0 0 0 45 70 1 0 0 0 0 45 71 1 0 0 0 0 46 72 1 0 0 0 0 46 73 1 0 0 0 0 47 74 1 0 0 0 0 47 75 1 0 0 0 0 47 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-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/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m1/s1

4.3 InChlKey

ZRZWBWPDBOVIGQ-YWZWRZHGSA-N

4.4 Canonical SMILES

CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO

4.5 lsomeric SMILES

CN1C(=O)[C@]2(N(C(=O)[C@@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@]56C[C@]78C(=O)N([C@](C(=O)N7[C@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 55 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.57255 2.71869 0 0
M  V30 2 N 0.681546 3.17268 0 0
M  V30 3 C 0.62921 4.17131 0 0
M  V30 4 O 1.46788 4.71595 0 0
M  V30 5 C -0.261796 4.6253 0 0
M  V30 6 N -1.10047 4.08066 0 0
M  V30 7 C -1.04813 3.08203 0 0
M  V30 8 O -1.8868 2.53739 0 0
M  V30 9 C -0.157124 2.62804 0 0
M  V30 10 S -0.88111 3.14582 0 0
M  V30 11 S -0.927694 4.03468 0 0
M  V30 12 C -0.826255 1.8849 0 0
M  V30 13 C -0.517238 0.933842 0 0
M  V30 14 C -1.10502 0.124825 0 0
M  V30 15 N -0.517238 -0.684192 0 0
M  V30 16 C 0.433819 -0.375175 0 0
M  V30 17 C 1.29984 -0.875175 0 0
M  V30 18 C 2.16587 -0.375175 0 0
M  V30 19 C 2.16587 0.624825 0 0
M  V30 20 C 1.29984 1.12483 0 0
M  V30 21 C 0.433819 0.624825 0 0
M  V30 22 C -0.826255 -1.63525 0 0
M  V30 23 C -1.28025 -2.52625 0 0
M  V30 24 C -0.573139 -3.23336 0 0
M  V30 25 C -0.625475 -4.23199 0 0
M  V30 26 O -1.51648 -4.68598 0 0
M  V30 27 N 0.213196 -4.77663 0 0
M  V30 28 C 1.1042 -4.32264 0 0
M  V30 29 C 1.15654 -3.32401 0 0
M  V30 30 O 2.04754 -2.87002 0 0
M  V30 31 N 0.317868 -2.77937 0 0
M  V30 32 C 0.161433 -1.79168 0 0
M  V30 33 N 0.615424 -0.900676 0 0
M  V30 34 C -0.0916829 -0.193569 0 0
M  V30 35 C -0.039347 0.80506 0 0
M  V30 36 C -0.878018 1.3497 0 0
M  V30 37 C -1.76902 0.895709 0 0
M  V30 38 C -1.82136 -0.102921 0 0
M  V30 39 C -0.982689 -0.64756 0 0
M  V30 40 S 1.01779 -3.43676 0 0
M  V30 41 S 0.2713 -2.95199 0 0
M  V30 42 C 1.64723 -5.16236 0 0
M  V30 43 O 1.19153 -6.05249 0 0
M  V30 44 C 0.16086 -5.77526 0 0
M  V30 45 C -1.99147 4.53465 0 0
M  V30 46 C 0.988009 -5.48455e-17 0 0
M  V30 47 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 9
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 5
M  V30 6 1 5 11
M  V30 7 1 5 6
M  V30 8 1 5 46
M  V30 9 1 6 7
M  V30 10 1 6 45
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 1 9 10
M  V30 14 1 9 12
M  V30 15 1 10 11
M  V30 16 1 12 13
M  V30 17 1 13 21
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 15 22
M  V30 22 1 16 21
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 19 20
M  V30 27 2 20 21
M  V30 28 1 22 32
M  V30 29 1 22 39
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 24 31
M  V30 33 1 24 41
M  V30 34 1 24 25
M  V30 35 2 25 26
M  V30 36 1 25 27
M  V30 37 1 27 28
M  V30 38 1 27 44
M  V30 39 1 28 29
M  V30 40 1 28 40
M  V30 41 1 28 42
M  V30 42 2 29 30
M  V30 43 1 29 31
M  V30 44 1 31 32
M  V30 45 1 32 33
M  V30 46 1 33 34
M  V30 47 1 34 39
M  V30 48 2 34 35
M  V30 49 1 35 36
M  V30 50 2 36 37
M  V30 51 1 37 38
M  V30 52 2 38 39
M  V30 53 1 40 41
M  V30 54 1 42 43
M  V30 55 1 46 47
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