CAS号:32685-93-1-埃贝母碱 - Edpetiline-科华智慧

1. 主信息

英文名:	Edpetiline
中文名:	埃贝母碱
CAS编号:	32685-93-1
化学分子式：	C₃₃H₅₃NO₈
化学分子量：	591.8 g/mol
SMILES：	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)(C)O
来源：	天目贝母
结构类型：	其他生物碱类
其它名称或标识：	-

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	10mg	HPLC≥98%	720	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 95101 0 1 0 0 0 0 0999 V2000 -5.7301 -0.7999 -1.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 -2.9056 -1.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 1.1258 -0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4001 1.1659 0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9069 -0.4097 -2.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8079 0.0931 -2.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7796 -0.1752 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2386 1.2787 3.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 1.3903 0.1613 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.0442 -0.6410 1.7035 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6457 -0.5261 1.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4214 -2.0435 1.5114 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2886 -1.7657 0.5195 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1637 -0.2891 0.6859 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4801 0.0798 0.2829 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8450 0.3417 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 -1.4409 0.4801 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4050 -3.1325 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -1.0403 0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3979 -2.6997 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 -2.8720 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 -1.0092 -0.5122 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9118 0.9753 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 1.2818 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9516 0.3381 -0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9306 -2.3151 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -0.5623 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 0.5502 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 1.7700 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 0.6425 0.0719 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0177 0.8348 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5266 2.6611 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3616 -2.1127 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5347 3.2268 -0.3985 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6172 2.1842 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8520 3.6941 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 0.4606 -0.4164 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5692 0.4192 -1.6862 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9621 -0.1443 -1.4045 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6254 0.5359 0.9963 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5958 0.5292 -0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1906 1.3057 2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 -0.5782 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -0.8426 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 -2.3545 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -1.5114 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6894 -0.0757 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 1.1264 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 0.8425 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 -1.6569 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 -3.4304 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 -4.0293 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -1.3366 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -2.5240 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -3.5370 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -3.6960 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -3.2747 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 0.8066 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 1.7893 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.9968 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 2.1172 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4604 0.1521 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -1.3802 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -0.3185 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -0.2693 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 0.9937 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 1.3137 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 2.2703 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 2.5454 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 0.3313 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8449 0.1200 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5899 0.9059 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7378 3.4094 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0239 2.5253 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1142 -1.8615 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8654 -2.2963 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9341 -3.0554 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0137 4.1058 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2987 2.5292 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2241 2.0543 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4714 -1.6627 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 2.8849 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1256 4.4846 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5888 4.1036 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 -0.5670 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 1.4184 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9256 -1.2323 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 -0.4870 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 1.5536 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -1.3016 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3677 2.3541 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 0.8604 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 1.0527 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5265 -1.0819 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6168 1.7773 3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 81 1 0 0 0 0 2 26 2 0 0 0 0 3 30 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 4 40 1 0 0 0 0 5 38 1 0 0 0 0 5 90 1 0 0 0 0 6 39 1 0 0 0 0 6 93 1 0 0 0 0 7 41 1 0 0 0 0 7 94 1 0 0 0 0 8 42 1 0 0 0 0 8 95 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 13 21 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 33 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 29 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 31 35 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 38 1 0 0 0 0 37 85 1 0 0 0 0 38 39 1 0 0 0 0 38 86 1 0 0 0 0 39 41 1 0 0 0 0 39 87 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

4.2 InChl

InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17-,18+,19+,20-,21-,22-,23-,24+,26+,27-,28+,29-,30+,31+,32+,33-/m0/s1

4.3 InChlKey

DHQFYEJMFMYGCV-RRIRULBESA-N

4.4 Canonical SMILES

CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)(C)O

4.5 lsomeric SMILES

C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.46686 -3.9665 0 0
M  V30 2 C 8.46674 -2.95098 0 0
M  V30 3 C 9.30494 -2.46691 0 0
M  V30 4 C 9.30482 -1.49898 0 0
M  V30 5 C 8.46651 -1.01511 0 0
M  V30 6 C 8.46639 -0.0471688 0 0
M  V30 7 C 7.62807 0.436699 0 0
M  V30 8 C 7.62801 1.40524 0 0
M  V30 9 C 6.78975 1.88921 0 0
M  V30 10 C 5.95105 1.40514 0 0
M  V30 11 C 5.95111 0.436598 0 0
M  V30 12 C 6.78987 -0.0473718 0 0
M  V30 13 C 6.78999 -1.01531 0 0
M  V30 14 N 7.62831 -1.49918 0 0
M  V30 15 C 7.62842 -2.46712 0 0
M  V30 16 C 5.11291 -0.0474733 0 0
M  V30 17 C 4.27414 0.436496 0 0
M  V30 18 C 4.27409 1.40504 0 0
M  V30 19 C 3.43532 1.88901 0 0
M  V30 20 C 2.59712 1.40494 0 0
M  V30 21 O 1.73105 1.90486 0 0
M  V30 22 C 2.59718 0.436395 0 0
M  V30 23 C 3.43544 -0.0475748 0 0
M  V30 24 C 3.43544 -1.01551 0 0
M  V30 25 C 2.59718 -1.49948 0 0
M  V30 26 C 1.75892 -1.01551 0 0
M  V30 27 C 1.75892 -0.0475748 0 0
M  V30 28 O 0.879461 -1.52327 0 0
M  V30 29 C 7.70988e-17 -1.01551 0 0
M  V30 30 C -0.879461 -1.52327 0 0
M  V30 31 C -1.75892 -1.01551 0 0
M  V30 32 C -1.75892 -6.16791e-16 0 0
M  V30 33 C -0.879461 0.507757 0 0
M  V30 34 O -0 -0 0 0
M  V30 35 C -0.879461 1.52327 0 0
M  V30 36 O -1.75892 2.03103 0 0
M  V30 37 O -2.63838 0.507757 0 0
M  V30 38 O -2.63838 -1.52327 0 0
M  V30 39 O -0.879461 -2.53878 0 0
M  V30 40 C 4.30147 -0.547575 0 0
M  V30 41 C 9.4819 -0.0470459 0 0
M  V30 42 O 8.97404 0.832353 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 14
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 41
M  V30 10 1 6 42
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 18
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 11 16
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 16 17
M  V30 23 1 17 23
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 2 20 21
M  V30 28 1 20 22
M  V30 29 1 22 27
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 23 40
M  V30 33 1 24 25
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 26 28
M  V30 37 1 28 29
M  V30 38 1 29 34
M  V30 39 1 29 30
M  V30 40 1 30 31
M  V30 41 1 30 39
M  V30 42 1 31 32
M  V30 43 1 31 38
M  V30 44 1 32 33
M  V30 45 1 32 37
M  V30 46 1 33 34
M  V30 47 1 33 35
M  V30 48 1 35 36
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