CAS号:67968-40-5-西贝母碱苷 - Sipeimine-3β-D-glucoside-科华智慧

1. 主信息

英文名:	Sipeimine-3β-D-glucoside
中文名:	西贝母碱苷
CAS编号:	67968-40-5
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：	伊贝母
结构类型：	其他含氮化合物
其它名称或标识：	5alpha, 14alpha, 17beta, 22beta-cevanine-20beta-hydroxyl-3beta-O-beta-D-glucoside hupehemonoside

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	20mg	HPLC≥98%	960	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 6.3721 0.0797 -2.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 3.0461 1.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 0.1608 -1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4678 -1.4985 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8417 2.1339 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6129 1.1357 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7511 -1.3732 1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -4.0487 0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4835 -1.3350 0.3217 N 0 0 1 0 0 0 0 0 0 0 0 0 2.8484 -0.0694 0.2791 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5416 0.3155 0.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5362 1.1745 1.1536 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0653 1.5268 0.8114 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2867 -0.2513 -0.2384 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8277 0.5990 -0.6416 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7627 -0.0508 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 1.0761 -0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4320 2.3922 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 0.9313 0.5281 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8889 2.0426 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 1.8698 1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 0.7956 -0.9994 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1077 -1.0786 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.6737 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 -0.0844 0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2691 2.0672 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 1.1437 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 1.7505 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 -0.5521 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7466 -0.1017 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6682 -0.4167 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 -2.1693 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 2.1073 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5850 -2.5757 0.8924 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4000 -1.3234 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5593 -3.5617 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0733 -0.1355 -0.3221 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2480 0.7955 -0.6224 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4680 0.4438 0.2289 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4961 -1.8676 0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7630 -1.0555 0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7390 -3.3652 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -0.9512 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -0.5138 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 0.8875 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 2.3968 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.8457 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 0.6992 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -1.0283 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 1.5320 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 3.0800 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 2.9564 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 0.0655 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 2.9770 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 1.6274 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 2.7923 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.0724 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 -0.5930 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -2.0454 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -1.5334 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -0.9095 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3123 0.4889 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8934 1.3653 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 2.0274 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 1.5346 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 1.9160 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 2.7088 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 0.1351 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1516 -1.5191 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -0.9368 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2522 0.5048 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6533 -0.8885 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 -3.0834 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2282 -1.6363 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1095 1.9234 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 2.7780 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5073 2.6341 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0680 -3.0868 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 -1.5947 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5823 -0.7646 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 0.6555 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0270 -4.4765 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0635 -3.1488 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5775 -3.8456 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 0.0437 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5115 0.7589 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3251 0.7866 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1307 -1.6899 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1778 -1.3138 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 2.3221 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0500 -3.6155 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4975 -3.7286 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3714 0.8819 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3897 -1.1532 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 -3.7139 -0.0595 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,11R,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-DLJWJMOOSA-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

补充中

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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
湖北贝母	Hupeh Fritillary	Fritillaria hupehensis
荆芥穗	Schizonepetae Spica	-
葎草	Redflowered Swisscentaury	Rhaponticum carthamoides
啤酒花	European Hop Female-flower	Humulus lupulus

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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