CAS号:63238-67-5-苯甲酰新乌头原碱 - Benzoylmesaconine-科华智慧

1. 主信息

英文名:	Benzoylmesaconine
中文名:	苯甲酰新乌头原碱
CAS编号:	63238-67-5
化学分子式：	C₃₁H₄₃NO₁₀
化学分子量：	589.7 g/mol
SMILES：	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
来源：	-
结构类型：	简单苯丙素类
其它名称或标识：	14-benzoylmesaconine benzoylmesaconine

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 85 91 0 1 0 0 0 0 0999 V2000 1.3173 1.3791 1.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 2.5977 1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -2.8478 -1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.2370 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 -3.0648 -1.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -1.2975 2.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 -2.8088 1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2482 0.1875 -0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 2.9170 -1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 1.2017 -2.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -0.8128 1.6684 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9948 -0.5407 -0.5560 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4984 0.9568 -0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5836 -0.6986 -1.2759 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8031 -0.7858 0.9602 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8749 0.4156 1.3098 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6208 0.1091 -0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5851 0.1833 0.8219 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4655 1.6104 0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9645 0.9872 0.0982 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0232 -1.4580 -1.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0173 -2.1448 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -2.0710 -0.8449 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8334 -0.6621 -1.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3532 -0.9788 1.5098 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9410 0.3908 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 0.1683 -0.8536 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5331 -2.2707 0.6862 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4889 -1.2845 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 2.4212 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -1.2174 3.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 3.4122 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -3.5942 -2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 0.7048 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -3.5119 2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 4.2407 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 1.0638 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 2.0116 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 0.4527 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0717 2.3486 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 0.7896 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 1.7375 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 1.4320 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -0.3805 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 -1.7455 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 0.6257 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 1.1124 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 2.1134 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -1.1916 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 -2.5279 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -2.8591 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -0.6194 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -0.6166 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 1.1487 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 0.1381 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 0.6005 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -3.0138 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 -1.8344 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 -1.7573 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 2.4001 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 3.1026 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 1.4194 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 -2.1712 3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 -1.3757 3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -0.4741 3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -2.8924 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -0.5065 3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7772 -0.2745 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 3.8287 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 4.2469 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 2.8598 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -4.6264 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -3.2171 -3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -3.6132 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -4.0381 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -4.2635 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -2.8321 3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1043 4.2604 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 4.9279 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 4.5602 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 2.4990 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 -0.2912 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7316 3.0865 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 0.3138 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 1.9997 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 62 1 0 0 0 0 2 19 1 0 0 0 0 2 32 1 0 0 0 0 3 21 1 0 0 0 0 3 33 1 0 0 0 0 4 24 1 0 0 0 0 4 34 1 0 0 0 0 5 23 1 0 0 0 0 5 66 1 0 0 0 0 6 25 1 0 0 0 0 6 67 1 0 0 0 0 7 28 1 0 0 0 0 7 35 1 0 0 0 0 8 27 1 0 0 0 0 8 68 1 0 0 0 0 9 30 1 0 0 0 0 9 36 1 0 0 0 0 10 34 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 43 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 47 1 0 0 0 0 18 25 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 30 1 0 0 0 0 21 29 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 37 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 82 1 0 0 0 0 40 42 2 0 0 0 0 40 83 1 0 0 0 0 41 42 1 0 0 0 0 41 84 1 0 0 0 0 42 85 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,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-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/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1

4.3 InChlKey

PULWZCUZNRVAHT-IJNXHYLPSA-N

4.4 Canonical SMILES

CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC

4.5 lsomeric SMILES

CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.30247 -0.151795 0 0
M  V30 2 N 1.7414 -0.853585 0 0
M  V30 3 C 2.00406 -1.39635 0 0
M  V30 4 C 1.88687 -0.568332 0 0
M  V30 5 C 2.47189 -0.00626393 0 0
M  V30 6 C 2.34423 0.895772 0 0
M  V30 7 C 1.41309 1.19265 0 0
M  V30 8 C 0.840295 0.682926 0 0
M  V30 9 C 0.716324 -0.305332 0 0
M  V30 10 C -0.156867 -0.970962 0 0
M  V30 11 C 0.121269 -1.34754 0 0
M  V30 12 C 1.03445 -0.688971 0 0
M  V30 13 C -0.49131 -0.795971 0 0
M  V30 14 C -0.534451 0.0272063 0 0
M  V30 15 C 0.0171179 0.639786 0 0
M  V30 16 C -0.395035 1.35366 0 0
M  V30 17 C -1.20133 1.18227 0 0
M  V30 18 C -1.28749 0.362482 0 0
M  V30 19 O -2.08056 -0.0953949 0 0
M  V30 20 C -2.87363 0.362482 0 0
M  V30 21 O -2.87363 1.27824 0 0
M  V30 22 C -3.66669 -0.0953949 0 0
M  V30 23 C -3.66669 -1.01115 0 0
M  V30 24 C -4.45976 -1.46903 0 0
M  V30 25 C -5.25282 -1.01115 0 0
M  V30 26 C -5.25282 -0.0953949 0 0
M  V30 27 C -4.45976 0.362482 0 0
M  V30 28 C -0.315988 0.880401 0 0
M  V30 29 C -0 -0 0 0
M  V30 30 O 0.910786 -0.0952538 0 0
M  V30 31 O 0.32635 1.53309 0 0
M  V30 32 C 0.0822718 2.41572 0 0
M  V30 33 O -1.98938 1.64872 0 0
M  V30 34 O -1.13676 -1.44558 0 0
M  V30 35 O -1.0838 -0.83877 0 0
M  V30 36 C -1.11551 -0.371689 0 0
M  V30 37 O 1.25379 1.94268 0 0
M  V30 38 C 0.524059 2.17806 0 0
M  V30 39 O 3.29706 -0.291125 0 0
M  V30 40 C 3.22708 0.346286 0 0
M  V30 41 O 3.8733 -0.144187 0 0
M  V30 42 C 4.62117 0.170221 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 1 4 5
M  V30 7 1 4 40
M  V30 8 1 5 6
M  V30 9 1 5 39
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 37
M  V30 13 1 8 12
M  V30 14 1 8 15
M  V30 15 1 8 9
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 10 35
M  V30 19 1 11 12
M  V30 20 1 11 13
M  V30 21 1 13 29
M  V30 22 1 13 14
M  V30 23 1 13 34
M  V30 24 1 14 18
M  V30 25 1 14 15
M  V30 26 1 15 16
M  V30 27 1 16 17
M  V30 28 1 17 18
M  V30 29 1 17 28
M  V30 30 1 17 33
M  V30 31 1 18 19
M  V30 32 1 19 20
M  V30 33 2 20 21
M  V30 34 1 20 22
M  V30 35 1 22 27
M  V30 36 2 22 23
M  V30 37 1 23 24
M  V30 38 2 24 25
M  V30 39 1 25 26
M  V30 40 2 26 27
M  V30 41 1 28 29
M  V30 42 1 28 31
M  V30 43 1 29 30
M  V30 44 1 31 32
M  V30 45 1 35 36
M  V30 46 1 37 38
M  V30 47 1 40 41
M  V30 48 1 41 42
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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