CAS号:475-00-3-藜芦托素 - Veratrosine-科华智慧

1. 主信息

英文名:	Veratrosine
中文名:	藜芦托素
CAS编号:	475-00-3
化学分子式：	C₃₃H₄₉NO₇
化学分子量：	571.7 g/mol
SMILES：	CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)OC6C(C(C(C(O6)CO)O)O)O)C)O
来源：	-
结构类型：	-
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	5mg	HPLC≥98%	2400	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	3200	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 90 95 0 1 0 0 0 0 0999 V2000 5.3853 0.8364 0.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -1.1717 0.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5919 0.3393 -0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4865 2.2547 -0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 0.7498 -0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6227 -1.9369 -1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 -3.8178 -0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 -0.1431 0.8743 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 0.5795 0.9304 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2627 0.4984 0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0351 1.8360 0.2405 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8111 1.8770 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -0.5820 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -0.6506 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 2.9035 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 1.3971 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 0.0140 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 1.9724 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -0.5487 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 0.5828 2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 0.7359 0.4164 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1980 2.8818 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 -0.6296 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 2.1568 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 0.1300 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 -0.5091 -1.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5824 1.5110 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2157 0.0458 -0.5512 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8665 -2.0938 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 0.2009 0.0231 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5387 -0.6220 -0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3137 -0.3955 -2.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6508 0.9273 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8852 -1.8398 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8674 -1.5227 1.3790 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0949 -0.2337 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7432 0.2169 -0.6548 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3504 -1.8735 -0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7575 -1.2833 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2810 -1.4490 1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 -3.3445 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 0.3200 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 2.1570 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 -1.5436 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -0.6810 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 -0.7762 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -1.5675 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 2.7618 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 3.8904 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 2.1058 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 2.8629 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -1.4236 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 -0.6025 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 1.4061 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -0.3526 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 0.6903 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 0.7282 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 3.7588 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 3.2259 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9982 -1.5881 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3823 2.1048 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3177 1.1258 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9867 -2.6237 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -2.2959 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 -2.5404 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 0.2771 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 -0.9325 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7464 0.5750 -3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9732 -1.1889 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 -0.5052 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9525 1.0137 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3123 0.6243 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8607 -2.2466 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1469 -2.6272 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3612 -2.3611 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7972 -0.2555 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7166 0.6615 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6233 0.3971 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 -1.7968 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1576 -1.4555 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2493 -1.2565 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8136 -2.3935 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8644 -0.6505 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4182 -0.1008 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9630 -3.9534 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6268 -3.4820 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 2.6728 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9898 1.7078 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5001 -1.5255 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -3.2851 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 2 38 1 0 0 0 0 3 31 1 0 0 0 0 3 84 1 0 0 0 0 4 33 1 0 0 0 0 4 87 1 0 0 0 0 5 37 1 0 0 0 0 5 88 1 0 0 0 0 6 39 1 0 0 0 0 6 89 1 0 0 0 0 7 41 1 0 0 0 0 7 90 1 0 0 0 0 8 28 1 0 0 0 0 8 36 1 0 0 0 0 8 72 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 43 1 0 0 0 0 12 18 1 0 0 0 0 12 22 2 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 22 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 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 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 2 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 37 1 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 39 1 0 0 0 0 37 78 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27+,28-,29+,30-,31+,32+,33-/m0/s1

4.3 InChlKey

WXQHVBNTINGJJR-NIFRNHPISA-N

4.4 Canonical SMILES

CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)OC6C(C(C(C(O6)CO)O)O)O)C)O

4.5 lsomeric SMILES

C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.88785 -3.90344 0 0
M  V30 2 C -8.78627 -2.93911 0 0
M  V30 3 C -9.57062 -2.36897 0 0
M  V30 4 C -9.46904 -1.40463 0 0
M  V30 5 C -8.58311 -1.01044 0 0
M  V30 6 N -7.79876 -1.58058 0 0
M  V30 7 C -7.90034 -2.54491 0 0
M  V30 8 C -8.48153 -0.0461017 0 0
M  V30 9 C -9.26588 0.524037 0 0
M  V30 10 C -7.64166 0.438541 0 0
M  V30 11 C -6.80203 -0.0465127 0 0
M  V30 12 C -5.9617 0.438206 0 0
M  V30 13 C -5.9615 1.40848 0 0
M  V30 14 C -6.80164 1.89354 0 0
M  V30 15 C -7.64147 1.40882 0 0
M  V30 16 C -4.28154 1.40815 0 0
M  V30 17 C -3.44121 1.89287 0 0
M  V30 18 C -2.60157 1.40781 0 0
M  V30 19 C -2.60177 0.437537 0 0
M  V30 20 C -1.76208 -0.0474154 0 0
M  V30 21 C -1.76221 -1.01709 0 0
M  V30 22 C -2.60204 -1.50181 0 0
M  V30 23 C -3.44173 -1.01685 0 0
M  V30 24 C -3.44159 -0.0471824 0 0
M  V30 25 C -4.28173 0.437871 0 0
M  V30 26 C -5.12206 -0.0468475 0 0
M  V30 27 C -4.30769 -0.547062 0 0
M  V30 28 O -0.881246 -1.52587 0 0
M  V30 29 C -0.000141167 -1.01733 0 0
M  V30 30 C 0.880823 -1.52612 0 0
M  V30 31 C 1.76193 -1.01758 0 0
M  V30 32 C 1.76207 -0.000244509 0 0
M  V30 33 C 0.881105 0.508543 0 0
M  V30 34 O 0 0 0 0
M  V30 35 C 0.881246 1.52587 0 0
M  V30 36 O 1.76235 2.03442 0 0
M  V30 37 O 2.64317 0.508299 0 0
M  V30 38 O 2.64289 -1.52636 0 0
M  V30 39 O 0.880681 -2.54345 0 0
M  V30 40 C -6.80236 -1.04651 0 0
M  V30 41 O -10.2534 -0.834496 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 41
M  V30 7 1 5 6
M  V30 8 1 5 8
M  V30 9 1 6 7
M  V30 10 1 8 9
M  V30 11 1 8 10
M  V30 12 1 10 15
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 40
M  V30 16 1 12 26
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 13 16
M  V30 20 2 14 15
M  V30 21 1 16 25
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 24 27
M  V30 34 1 25 26
M  V30 35 1 28 29
M  V30 36 1 29 34
M  V30 37 1 29 30
M  V30 38 1 30 31
M  V30 39 1 30 39
M  V30 40 1 31 32
M  V30 41 1 31 38
M  V30 42 1 32 33
M  V30 43 1 32 37
M  V30 44 1 33 34
M  V30 45 1 33 35
M  V30 46 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