CAS号:23496-43-7-异浙贝甲素；去氢浙贝母碱

1. 主信息

英文名:	Isoverticine
中文名:	异浙贝甲素；去氢浙贝母碱
CAS编号:	23496-43-7
化学分子式：	C₂₇H₄₅NO₃
化学分子量：	431.7 g/mol
SMILES：	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(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%	2400	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 76 81 0 1 0 0 0 0 0999 V2000 -3.4073 1.4048 -2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 0.9712 -1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9537 -2.2808 -0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -1.0735 0.3342 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.1226 0.2135 1.0286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2182 0.7018 1.6132 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6237 1.4538 0.2722 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5743 1.9816 1.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1295 -0.6271 0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8365 -0.4410 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 0.4035 0.6653 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2706 1.6530 0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3155 0.3404 -0.1501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7858 2.3851 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 3.1464 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 1.6469 -0.8568 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 2.7456 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 1.2939 -0.5150 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6976 -1.7802 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -0.7108 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 0.0752 0.0753 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4538 -0.3908 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -1.2499 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 -2.5137 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9734 -1.5604 -0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4445 -0.3621 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 2.5142 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 -2.2264 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -2.7391 -0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1831 -1.5966 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 -3.3783 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 0.5642 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 0.7984 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 1.1719 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 2.3261 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -1.2605 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -0.8658 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 0.0469 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 2.0213 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 0.6712 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 2.7870 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 3.2360 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 3.6127 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 3.9215 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 2.3068 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 2.4042 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 3.6465 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 -0.4020 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -1.5970 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 -1.3784 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 -2.5039 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.3920 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 0.3016 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 -0.7417 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 -0.5206 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -2.0223 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -1.7342 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 -3.0969 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 -3.2556 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4726 -1.1571 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.4411 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -0.5594 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 2.3093 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 3.3632 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 2.8324 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 -3.0511 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 -1.9604 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 -3.5186 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -1.9143 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -1.3279 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 2.2642 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 0.1047 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2774 -3.0024 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 -2.6787 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -3.7459 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 -4.2327 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 71 1 0 0 0 0 2 18 1 0 0 0 0 2 72 1 0 0 0 0 3 25 1 0 0 0 0 3 73 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 30 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 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 31 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 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,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol

4.2 InChl

InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1

4.3 InChlKey

IUKLSMSEHKDIIP-RZNVUHDWSA-N

4.4 Canonical SMILES

CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(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]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.74487 -3.9405 0 0
M  V30 2 C 6.74475 -2.91939 0 0
M  V30 3 C 7.58757 -2.43266 0 0
M  V30 4 C 7.58745 -1.45939 0 0
M  V30 5 C 6.74451 -0.972859 0 0
M  V30 6 C 6.7444 0.000408207 0 0
M  V30 7 C 5.90146 0.48694 0 0
M  V30 8 C 5.9014 1.46082 0 0
M  V30 9 C 5.05853 1.94745 0 0
M  V30 10 C 4.21521 1.46071 0 0
M  V30 11 C 4.21527 0.486838 0 0
M  V30 12 C 5.05865 0.000204146 0 0
M  V30 13 C 5.05877 -0.973064 0 0
M  V30 14 N 5.9017 -1.4596 0 0
M  V30 15 C 5.90182 -2.43286 0 0
M  V30 16 C 3.37245 0.000102088 0 0
M  V30 17 C 2.52907 0.486736 0 0
M  V30 18 C 2.52901 1.46061 0 0
M  V30 19 C 1.68563 1.94725 0 0
M  V30 20 C 0.842816 1.46051 0 0
M  V30 21 C 0.842875 0.486634 0 0
M  V30 22 C 1.68575 -1.54198e-16 0 0
M  V30 23 C 1.68575 -0.973268 0 0
M  V30 24 C 0.842875 -1.4599 0 0
M  V30 25 C -3.08395e-16 -0.973268 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 O -0.884302 -1.48382 0 0
M  V30 28 C 2.55177 -0.5 0 0
M  V30 29 O -0.0232098 1.96051 0 0
M  V30 30 C 7.7655 0.000531812 0 0
M  V30 31 O 7.25484 0.884772 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 30
M  V30 10 1 6 31
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 22
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 29
M  V30 29 1 21 26
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 28
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 1 25 26
M  V30 36 1 25 27
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
川贝母	Bulb of Tendrilleaf Fritillary	Bulbus Fritillariae Cirrhosae
天仙藤	Dutchmanspipe Vine	Herba Aristolochiae
浙贝母	bulb of Thunberg Fritillary	Bulbus Fritillariae thunbergii

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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