CAS号:1275535-67-5-- - Aconicarchamine B-科华智慧

1. 主信息

英文名:	Aconicarchamine B
中文名:	-
CAS编号:	1275535-67-5
化学分子式：	C₃₁H₄₃NO₇
化学分子量：	541.7 g/mol
SMILES：	CCN1CC2(CCC(C3(C1)C2CCC45C3C(C(CC4)C(C5OC(=O)C)(COC(=O)C6=CC=CC=C6)O)O)O)C
来源：	-
结构类型：	托品烷类生物碱
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	20mg	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 82 87 0 1 0 0 0 0 0999 V2000 0.2090 -3.5572 -0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 1.2200 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -2.0988 -1.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 2.7431 1.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 -0.2696 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -4.2279 1.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 -0.6077 1.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 2.0012 -0.8004 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.5460 0.6292 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1521 -0.1312 0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1512 -1.4903 -0.4956 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6539 -0.4059 0.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0479 0.7354 -0.1732 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0209 0.3312 0.9439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9249 -0.0463 -1.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1894 -2.2186 -0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3545 -2.3634 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -1.2779 -2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -1.6147 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -1.4113 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4458 1.6576 1.6334 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9724 1.3635 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -0.3096 -2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 1.3161 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 1.0710 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 2.2982 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 -0.6413 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -1.2913 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 2.6489 -2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -4.4635 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 3.7237 -2.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -5.8200 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -0.0243 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 1.0657 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4133 1.4696 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 1.6847 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 2.4927 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 2.7076 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9295 3.1116 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -0.4158 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -0.8112 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 1.6332 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 0.5694 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 -2.2420 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 -2.7715 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -3.2295 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 -0.9334 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -2.2395 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -1.3203 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 -2.3260 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 1.1352 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 2.1299 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 0.6784 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -0.7161 -3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 0.6324 -2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 0.7384 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 1.8807 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 1.6313 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 0.3394 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 2.7663 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 3.1417 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.2951 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1010 -0.0933 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 -1.2736 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -2.2326 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -1.0324 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 1.7285 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -1.5638 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 3.2814 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 3.1348 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 1.9245 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 4.3842 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 3.3052 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 4.3469 -3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -6.1358 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -5.7940 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -6.5408 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 0.9999 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 1.4013 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0997 2.8073 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 3.1898 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5653 3.9081 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 67 1 0 0 0 0 3 20 1 0 0 0 0 3 68 1 0 0 0 0 4 21 1 0 0 0 0 4 69 1 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 30 2 0 0 0 0 7 33 2 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 78 1 0 0 0 0 36 38 2 0 0 0 0 36 79 1 0 0 0 0 37 39 2 0 0 0 0 37 80 1 0 0 0 0 38 39 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,2R,3R,4S,5R,6R,7R,10R,15S)-6-acetyloxy-13-ethyl-3,5,15-trihydroxy-11-methyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-5-yl]methyl benzoate

4.2 InChl

InChI=1S/C31H43NO7/c1-4-32-16-28(3)13-12-23(34)30(17-32)22(28)11-15-29-14-10-21(24(35)25(29)30)31(37,27(29)39-19(2)33)18-38-26(36)20-8-6-5-7-9-20/h5-9,21-25,27,34-35,37H,4,10-18H2,1-3H3/t21-,22+,23-,24-,25+,27+,28?,29-,30-,31-/m0/s1

4.3 InChlKey

XNEDEYYIWURZGN-JKIMNVFXSA-N

4.4 Canonical SMILES

CCN1CC2(CCC(C3(C1)C2CCC45C3C(C(CC4)C(C5OC(=O)C)(COC(=O)C6=CC=CC=C6)O)O)O)C

4.5 lsomeric SMILES

CCN1C[C@@]23[C@H](CC[C@]45[C@H]2[C@H]([C@H](CC4)[C@]([C@@H]5OC(=O)C)(COC(=O)C6=CC=CC=C6)O)O)C(C1)(CC[C@@H]3O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.62113 1.99076 0 0
M  V30 2 C -5.47616 2.48417 0 0
M  V30 3 N -4.98281 3.33923 0 0
M  V30 4 C -4.98304 4.32641 0 0
M  V30 5 C -5.47682 5.1808 0 0
M  V30 6 C -6.46386 5.1808 0 0
M  V30 7 C -6.46363 4.19362 0 0
M  V30 8 C -5.60887 4.68749 0 0
M  V30 9 C -4.62206 4.68763 0 0
M  V30 10 C -4.12805 3.8331 0 0
M  V30 11 C -4.62229 5.6748 0 0
M  V30 12 C -3.76749 6.1686 0 0
M  V30 13 C -2.91245 5.67521 0 0
M  V30 14 C -2.91222 4.68803 0 0
M  V30 15 C -3.76702 4.19424 0 0
M  V30 16 C -3.76679 3.20706 0 0
M  V30 17 C -2.91175 2.71367 0 0
M  V30 18 C -2.05694 3.20746 0 0
M  V30 19 C -2.05718 4.19464 0 0
M  V30 20 C -2.22491 3.26168 0 0
M  V30 21 C -2.22511 4.14035 0 0
M  V30 22 O -1.3359 4.56883 0 0
M  V30 23 C -0.520217 4.01299 0 0
M  V30 24 O -0.593748 3.02867 0 0
M  V30 25 C 0.368996 4.44147 0 0
M  V30 26 C -1.66868 2.44626 0 0
M  V30 27 O -2.09674 1.55684 0 0
M  V30 28 C -1.54051 0.741423 0 0
M  V30 29 O -1.96857 -0.147993 0 0
M  V30 30 C -0.556226 0.815419 0 0
M  V30 31 C -0.128165 1.70484 0 0
M  V30 32 C 0.856122 1.77883 0 0
M  V30 33 C 1.41235 0.963412 0 0
M  V30 34 C 0.984287 0.0739964 0 0
M  V30 35 C 0 0 0 0
M  V30 36 O -1.24062 3.33567 0 0
M  V30 37 O -4.61465 2.71728 0 0
M  V30 38 O -5.86252 5.63323 0 0
M  V30 39 C -4.98742 6.02889 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 10
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 11
M  V30 7 1 5 6
M  V30 8 1 5 39
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 38
M  V30 13 1 9 15
M  V30 14 1 9 10
M  V30 15 1 9 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 1 14 21
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 37
M  V30 25 1 17 18
M  V30 26 1 17 20
M  V30 27 1 18 19
M  V30 28 1 20 21
M  V30 29 1 20 26
M  V30 30 1 20 36
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 2 23 24
M  V30 34 1 23 25
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 2 28 29
M  V30 38 1 28 30
M  V30 39 1 30 35
M  V30 40 2 30 31
M  V30 41 1 31 32
M  V30 42 2 32 33
M  V30 43 1 33 34
M  V30 44 2 34 35
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