CAS号:6900-87-4-次乌头碱 - Hypaconitine-科华智慧

1. 主信息

英文名:	Hypaconitine
中文名:	次乌头碱
CAS编号:	6900-87-4
化学分子式：	C₃₃H₄₅NO₁₀
化学分子量：	615.7 g/mol
SMILES：	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC
来源：	乌头
结构类型：	-
其它名称或标识：	hypaconitine hypaconitine hydrobromide

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 89 95 0 1 0 0 0 0 0999 V2000 -1.3555 1.3455 -0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 2.7661 -0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -2.6467 -0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 -0.9063 0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 -3.7820 0.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -0.6115 -2.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -2.8050 -1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 2.3357 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 1.6175 -2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 0.7674 2.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -0.3337 -1.5281 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1124 -0.8364 0.6952 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5796 0.6211 1.0776 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7390 -1.2617 1.3592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8860 -0.5797 -0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9162 0.6353 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5296 -0.4094 1.0827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5203 0.1653 -0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4937 1.5118 0.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0257 0.8543 0.5145 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1739 -1.9237 1.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2788 -2.6924 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -2.5749 0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6724 -1.4057 1.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2022 -0.7823 -1.3895 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9542 0.7990 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -2.2839 -1.0315 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0217 -0.2283 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 -1.3485 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 2.2155 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 -0.2730 -2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 1.9576 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 3.4942 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -3.7056 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 0.1914 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -2.6388 -2.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 3.1553 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5229 3.5676 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 0.6144 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3310 1.7116 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 -0.1025 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5819 2.1092 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5562 0.2953 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1944 1.4012 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 0.7713 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -1.2579 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -1.4628 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 1.1499 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 0.3991 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 1.7493 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 -2.6508 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -3.3403 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 -3.1708 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -1.7053 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -0.4567 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 1.7375 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.7174 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -2.8436 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -0.6602 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 0.2115 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 -2.0902 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 -0.9458 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 3.0657 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 2.2607 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -0.2388 -3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 0.6013 -3.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -1.1733 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 -3.6655 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.2116 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 3.4837 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 3.2142 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 4.5401 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -4.4373 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 -4.2207 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 -3.3528 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -3.3156 -3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -1.6310 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -2.9220 -3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 3.5307 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 2.8809 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 3.9554 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 3.6404 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 3.5926 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 4.4134 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 2.2745 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 -0.9672 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0788 2.9705 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0334 -0.2554 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1682 1.7109 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 32 1 0 0 0 0 2 19 1 0 0 0 0 2 33 1 0 0 0 0 3 21 1 0 0 0 0 3 34 1 0 0 0 0 4 24 1 0 0 0 0 4 35 1 0 0 0 0 5 23 1 0 0 0 0 5 68 1 0 0 0 0 6 25 1 0 0 0 0 6 69 1 0 0 0 0 7 27 1 0 0 0 0 7 36 1 0 0 0 0 8 30 1 0 0 0 0 8 38 1 0 0 0 0 9 32 2 0 0 0 0 10 35 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 29 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 54 1 0 0 0 0 25 27 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 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 37 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 39 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 85 1 0 0 0 0 41 43 2 0 0 0 0 41 86 1 0 0 0 0 42 44 2 0 0 0 0 42 87 1 0 0 0 0 43 44 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

4.2 InChl

InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1

4.3 InChlKey

FIDOCHXHMJHKRW-VHQVDBNASA-N

4.4 Canonical SMILES

CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC

4.5 lsomeric SMILES

CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.81764 -1.2574 0 0
M  V30 2 C -2.30483 -0.741283 0 0
M  V30 3 O -1.60145 -0.927335 0 0
M  V30 4 O -2.49539 -0.039114 0 0
M  V30 5 C -1.98258 0.477003 0 0
M  V30 6 C -2.01685 1.13102 0 0
M  V30 7 C -1.57863 1.61771 0 0
M  V30 8 C -1.90609 2.18489 0 0
M  V30 9 C -2.54669 2.04872 0 0
M  V30 10 C -2.61515 1.3974 0 0
M  V30 11 O -3.24524 1.03361 0 0
M  V30 12 C -3.87533 1.3974 0 0
M  V30 13 O -3.87533 2.12496 0 0
M  V30 14 C -4.50542 1.03361 0 0
M  V30 15 C -4.50542 0.306044 0 0
M  V30 16 C -5.13552 -0.0577406 0 0
M  V30 17 C -5.76561 0.306044 0 0
M  V30 18 C -5.76561 1.03361 0 0
M  V30 19 C -5.13552 1.3974 0 0
M  V30 20 C -1.84328 1.80888 0 0
M  V30 21 C -1.59223 1.1094 0 0
M  V30 22 O -0.868608 1.03372 0 0
M  V30 23 O -1.33294 2.32745 0 0
M  V30 24 C -1.52686 3.0287 0 0
M  V30 25 O -3.1728 2.41932 0 0
M  V30 26 C -0.924614 1.65199 0 0
M  V30 27 C -0.469531 2.05697 0 0
M  V30 28 C 0.270266 1.8211 0 0
M  V30 29 C 0.371694 1.10443 0 0
M  V30 30 C -0.0931046 0.657863 0 0
M  V30 31 C -1.02311 0.866816 0 0
M  V30 32 C -1.71686 0.337972 0 0
M  V30 33 C -1.49588 0.0387803 0 0
M  V30 34 C -0.770354 0.562014 0 0
M  V30 35 N -0.208685 0.431228 0 0
M  V30 36 C 0 -0 0 0
M  V30 37 C 0.237701 0.989566 0 0
M  V30 38 O -2.45331 0.442999 0 0
M  V30 39 C -2.70826 0.713833 0 0
M  V30 40 C 0.971688 1.38453 0 0
M  V30 41 O 1.60125 1.24631 0 0
M  V30 42 C 2.03574 1.72242 0 0
M  V30 43 O -0.596094 2.65286 0 0
M  V30 44 C -1.14335 2.92049 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 21
M  V30 6 1 5 33
M  V30 7 1 5 6
M  V30 8 1 6 10
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 26
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 9 20
M  V30 15 1 9 25
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 2 12 13
M  V30 19 1 12 14
M  V30 20 1 14 19
M  V30 21 2 14 15
M  V30 22 1 15 16
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 1 21 22
M  V30 29 1 23 24
M  V30 30 1 26 31
M  V30 31 1 26 34
M  V30 32 1 26 27
M  V30 33 1 27 28
M  V30 34 1 27 43
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 30 36
M  V30 38 1 30 31
M  V30 39 1 30 40
M  V30 40 1 31 32
M  V30 41 1 32 33
M  V30 42 1 32 38
M  V30 43 1 33 34
M  V30 44 1 34 35
M  V30 45 1 35 36
M  V30 46 1 35 37
M  V30 47 1 38 39
M  V30 48 1 40 41
M  V30 49 1 41 42
M  V30 50 1 43 44
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