CAS号:1859-87-6-海胆灵 - Echinulin-科华智慧

1. 主信息

英文名:	Echinulin
中文名:	海胆灵
CAS编号:	1859-87-6
化学分子式：	C₂₉H₃₉N₃O₂
化学分子量：	461.6 g/mol
SMILES：	CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C
来源：	微生物
结构类型：	-
其它名称或标识：	echinuline

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≥98%	800	点击购买	2-8℃	现货	-
科华智慧	1mg	HPLC≥98%	2100	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 73 75 0 1 0 0 0 0 0999 V2000 -3.6669 1.6431 2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 1.1175 -2.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 1.0942 -0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 1.3019 -0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 1.1698 0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.0142 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 1.8635 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 3.3355 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 1.4298 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -0.3146 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -0.2400 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 0.8623 0.7061 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5804 -1.3749 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -1.5829 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 3.9804 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 3.9278 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -2.7268 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 3.9525 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 1.3073 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 -2.6221 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 0.4518 -0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8857 -1.2983 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 1.0227 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 -4.0745 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 0.5823 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -1.2048 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 4.8257 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -4.6652 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -0.2072 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 -5.0004 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 1.0037 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -0.1798 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -4.8073 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 -5.5873 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 1.0836 2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 2.5158 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 -0.2318 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 1.4395 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -1.6785 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 3.5982 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 5.0714 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 3.7557 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 3.5547 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 5.0235 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 3.6470 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 3.6101 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 1.6175 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -3.5251 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -0.6026 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -0.4851 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -2.2000 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 1.3838 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -4.0292 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -4.7655 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 0.0235 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 1.6292 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8375 0.1975 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -2.0634 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 5.2247 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 5.1564 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -4.8412 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 0.8596 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 1.8406 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 1.3057 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 0.6970 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 -0.1419 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -1.0700 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 -4.5204 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 -5.7420 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -4.0128 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 -6.5598 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 -4.9224 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -5.7364 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 4 47 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 52 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 27 2 0 0 0 0 18 46 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione

4.2 InChl

InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1

4.3 InChlKey

DIKMWTRJIZQJMY-CYFREDJKSA-N

4.4 Canonical SMILES

CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C

4.5 lsomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.95736 3.34301 0 0
M  V30 2 C -2.64834 2.39195 0 0
M  V30 3 C -1.6702 2.18404 0 0
M  V30 4 O -1.00107 2.92718 0 0
M  V30 5 N -1.36118 1.23298 0 0
M  V30 6 C -2.03031 0.489838 0 0
M  V30 7 C -3.00846 0.697749 0 0
M  V30 8 O -3.67759 -0.0453955 0 0
M  V30 9 N -3.31747 1.64881 0 0
M  V30 10 C -1.72129 -0.461219 0 0
M  V30 11 C -0.743145 -0.669131 0 0
M  V30 12 C -0.336408 -1.58268 0 0
M  V30 13 N 0.658114 -1.47815 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 1.73205 6.66134e-16 0 0
M  V30 16 C 1.73205 1 0 0
M  V30 17 C 0.866025 1.5 0 0
M  V30 18 C -1.11022e-16 1 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 C 0.866025 2.5 0 0
M  V30 21 C -2.22045e-16 3 0 0
M  V30 22 C -4.44089e-16 4 0 0
M  V30 23 C -0.866025 4.5 0 0
M  V30 24 C 0.866025 4.5 0 0
M  V30 25 C 2.59808 -0.5 0 0
M  V30 26 C 3.4641 8.88178e-16 0 0
M  V30 27 C 3.4641 1 0 0
M  V30 28 C 2.59808 1.5 0 0
M  V30 29 C 4.33013 1.5 0 0
M  V30 30 C -0.836408 -2.4487 0 0
M  V30 31 C -1.70243 -2.9487 0 0
M  V30 32 C -1.70243 -1.9487 0 0
M  V30 33 C -0.336408 -3.31473 0 0
M  V30 34 C -0.836408 -4.18075 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 6
M  V30 7 1 6 7
M  V30 8 1 6 10
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 10 11
M  V30 12 1 11 19
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 12 30
M  V30 16 1 13 14
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 25
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 20
M  V30 24 2 18 19
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 1 22 24
M  V30 29 1 25 26
M  V30 30 2 26 27
M  V30 31 1 27 28
M  V30 32 1 27 29
M  V30 33 1 30 31
M  V30 34 1 30 32
M  V30 35 1 30 33
M  V30 36 2 33 34
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