CAS号:469-59-0-介芬胺 - Jervine-科华智慧

1. 主信息

英文名:	Jervine
中文名:	介芬胺
CAS编号:	469-59-0
化学分子式：	C₂₇H₃₉NO₃
化学分子量：	425.6 g/mol
SMILES：	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1
来源：	-
结构类型：	其他生物碱类
其它名称或标识：	jervine jervine, acetate, (3beta,23beta)-isomer

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%	320	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 70 75 0 1 0 0 0 0 0999 V2000 2.8473 -0.1549 0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.6057 -1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0163 1.0329 0.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 0.1036 -0.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -1.1304 0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5526 -1.5194 -0.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5516 -0.2132 -0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3279 -0.7225 -0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7641 0.5258 0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0968 -0.1901 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -0.7462 -1.3922 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4847 -2.1262 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -2.1481 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 0.2251 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 0.1910 -0.6902 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3624 0.5694 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -0.1282 0.7634 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8060 -2.2657 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 -0.4948 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 1.1287 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 -1.7341 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.9015 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 1.6497 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 -0.0486 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 1.6157 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 -2.1249 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 0.9307 1.3495 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7773 0.5106 0.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5742 1.6297 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 1.0875 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1316 2.0399 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -0.5669 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -2.2056 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -0.8267 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.3357 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -3.1455 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 -1.5536 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -2.6579 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -2.7516 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 1.2165 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -1.1266 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -2.7918 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.9998 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 0.3749 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 1.9624 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 -2.4175 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 0.6516 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 1.8881 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 2.4030 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 2.1780 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 1.2647 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 -0.8705 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 0.7096 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 2.4946 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5579 1.9586 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -2.7676 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -2.0316 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -2.6380 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.2912 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.0282 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0020 -0.2907 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 2.0805 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 2.3065 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 1.6344 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4348 2.1011 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7728 0.9649 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2099 2.0351 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 3.0261 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 1.9047 3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5008 0.3041 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 28 1 0 0 0 0 3 70 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 4 59 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one

4.2 InChl

InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

4.3 InChlKey

CLEXYFLHGFJONT-DNMILWOZSA-N

4.4 Canonical SMILES

CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1

4.5 lsomeric SMILES

C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1

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 -9.25186e-16 1.74443 0 0
M  V30 2 C -0.503574 0.872217 0 0
M  V30 3 C -1.51072 0.872217 0 0
M  V30 4 C -2.0143 -1.07938e-15 0 0
M  V30 5 C -1.51072 -0.872217 0 0
M  V30 6 C -2.18464 -1.62067 0 0
M  V30 7 C -3.10471 -1.21103 0 0
M  V30 8 O -2.99944 -0.209398 0 0
M  V30 9 C -3.1052 -2.1716 0 0
M  V30 10 C -3.93678 -2.6512 0 0
M  V30 11 C -4.76835 -2.17075 0 0
M  V30 12 C -6.43151 -2.1699 0 0
M  V30 13 C -7.26358 -2.64951 0 0
M  V30 14 C -8.09466 -2.16905 0 0
M  V30 15 C -8.09417 -1.20848 0 0
M  V30 16 C -8.9253 -0.728125 0 0
M  V30 17 C -8.92487 0.231841 0 0
M  V30 18 C -8.0933 0.711449 0 0
M  V30 19 C -7.26216 0.231092 0 0
M  V30 20 C -7.26259 -0.728873 0 0
M  V30 21 C -6.43101 -1.20933 0 0
M  V30 22 C -5.59944 -0.729723 0 0
M  V30 23 O -5.59893 0.270277 0 0
M  V30 24 C -4.76786 -1.21018 0 0
M  V30 25 C -3.93579 -0.730572 0 0
M  V30 26 C -3.93528 0.269428 0 0
M  V30 27 C -6.39634 -0.229263 0 0
M  V30 28 O -9.79686 0.735808 0 0
M  V30 29 C -1.97524 -2.60581 0 0
M  V30 30 N -0.503574 -0.872217 0 0
M  V30 31 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 30
M  V30 9 1 6 7
M  V30 10 1 6 29
M  V30 11 1 7 25
M  V30 12 1 7 8
M  V30 13 1 7 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 24
M  V30 17 1 11 12
M  V30 18 1 12 21
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 17 28
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 27
M  V30 31 1 21 22
M  V30 32 2 22 23
M  V30 33 1 22 24
M  V30 34 2 24 25
M  V30 35 1 25 26
M  V30 36 1 30 31
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
白藜芦醇	White Falsehellebore	Veratrum album
刺果番荔枝	Guanabana	Annona muricata
藜芦	Black Falsehellebore Equivalent plant: Veratrum gr	Veratrum nigrum
毛叶藜芦	Largeflower Falsehellebore	Veratrum grandiflorum

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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