CAS号:97871-44-8-异川楝素 - Isochuanliansu-科华智慧

1. 主信息

英文名:	Isochuanliansu
中文名:	异川楝素
CAS编号:	97871-44-8
化学分子式：	C₃₀H₃₈O₁₁
化学分子量：	574.6 g/mol
SMILES：	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C4C(=O)CC5C6=COC=C6)C)OC(=O)C)C)O)C)O)O
来源：	-
结构类型：	-
其它名称或标识：	isochuanliansu

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%	576	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 79 84 0 1 0 0 0 0 0999 V2000 -2.9264 0.9213 -2.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 1.9343 2.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -1.8272 0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 -2.1532 0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 -0.5693 1.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 -1.0456 -1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 1.8036 -2.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 3.3227 2.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1872 -0.8201 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 -3.3973 -0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0456 -2.3377 0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 0.2617 -0.6578 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6329 1.5362 0.3225 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0882 0.2012 -0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4182 1.1870 0.2414 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8804 1.1509 1.2314 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8569 1.2690 -0.3649 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8423 -0.0033 0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3609 2.4385 1.1287 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7488 2.5613 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -1.1852 -0.6463 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5967 0.8048 -2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -1.1435 0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9135 -0.6870 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -0.1583 -0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6720 -1.2473 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 0.7660 -0.1329 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7634 1.7648 -1.8362 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0602 2.3335 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 2.3076 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 2.0750 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 2.2482 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 -0.6024 2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 0.0097 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -0.7730 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -0.0477 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -3.2307 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 -1.7967 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 -1.2577 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 -4.2039 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 -2.4101 2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 -0.3074 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 0.7202 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 0.8905 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 3.4415 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 3.1384 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 3.1475 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -1.8097 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 1.7808 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0786 0.1339 -2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -1.6303 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 -0.1211 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 -1.1429 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 -2.2608 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 1.0436 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 2.7867 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 3.0847 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 1.6913 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 2.9155 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.9002 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 1.9938 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 2.0468 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 3.2904 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7980 2.1630 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -0.9810 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -1.4394 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 0.1331 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 2.5833 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -2.7493 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 2.4708 -3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -0.9630 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6988 0.3733 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 -1.8919 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -3.6987 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -4.6434 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -5.0011 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -2.0974 3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -2.1127 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 -3.4995 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 68 1 0 0 0 0 3 21 1 0 0 0 0 3 69 1 0 0 0 0 4 23 1 0 0 0 0 4 37 1 0 0 0 0 5 25 1 0 0 0 0 5 38 1 0 0 0 0 6 24 2 0 0 0 0 7 28 1 0 0 0 0 7 70 1 0 0 0 0 8 30 2 0 0 0 0 9 36 1 0 0 0 0 9 39 1 0 0 0 0 10 37 2 0 0 0 0 11 38 2 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 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 24 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 16 44 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 34 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 39 2 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,4R,5S,6S,9S,10S,11R,13R,18S,20R)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate

4.2 InChl

InChI=1S/C30H38O11/c1-13(31)40-21-10-20(35)30-12-39-26(37)28(21,4)18(30)9-19(34)29(5)23-17(33)8-16(15-6-7-38-11-15)27(23,3)25(41-14(2)32)22(36)24(29)30/h6-7,11,16,18-21,23-26,34-35,37H,8-10,12H2,1-5H3/t16-,18-,19+,20-,21+,23+,24-,25-,26?,27-,28?,29-,30+/m0/s1

4.3 InChlKey

GEHGAWHOBGXBGC-MIUHORAWSA-N

4.4 Canonical SMILES

CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C4C(=O)CC5C6=COC=C6)C)OC(=O)C)C)O)C)O)O

4.5 lsomeric SMILES

CC(=O)O[C@@H]1C[C@@H]([C@@]23COC(C1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@H]4C(=O)C[C@H]5C6=COC=C6)C)OC(=O)C)C)O)C)O)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 6.80532 2.16913 0 0
M  V30 2 C 6.80532 3.16913 0 0
M  V30 3 O 7.67135 3.66913 0 0
M  V30 4 O 5.9393 3.66913 0 0
M  V30 5 C 5.07327 3.16913 0 0
M  V30 6 C 4.20725 3.66913 0 0
M  V30 7 C 3.34122 3.16913 0 0
M  V30 8 C 3.34122 2.16913 0 0
M  V30 9 C 3.51275 1.41762 0 0
M  V30 10 O 4.20725 1.08317 0 0
M  V30 11 C 4.90174 1.41762 0 0
M  V30 12 C 5.07327 2.16913 0 0
M  V30 13 C 4.20725 1.66913 0 0
M  V30 14 C 4.20725 0.669131 0 0
M  V30 15 C 3.34122 0.169131 0 0
M  V30 16 C 2.4752 0.669131 0 0
M  V30 17 C 2.4752 1.66913 0 0
M  V30 18 C 1.60917 2.16913 0 0
M  V30 19 O 1.60917 3.16913 0 0
M  V30 20 C 0.743145 1.66913 0 0
M  V30 21 C 0.743145 0.669131 0 0
M  V30 22 C 1.60917 0.169131 0 0
M  V30 23 C 1.40126 -0.809017 0 0
M  V30 24 O 2.07039 -1.55216 0 0
M  V30 25 C 0.406737 -0.913545 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 C -0.978148 0.207912 0 0
M  V30 28 C -1.72129 -0.461219 0 0
M  V30 29 O -2.58732 0.0387811 0 0
M  V30 30 C -2.37941 1.01693 0 0
M  V30 31 C -1.38488 1.12146 0 0
M  V30 32 C 0.15536 1.47815 0 0
M  V30 33 O -0.122881 2.16913 0 0
M  V30 34 C -0.122881 3.16913 0 0
M  V30 35 O -0.988906 3.66913 0 0
M  V30 36 C 0.743145 3.66913 0 0
M  V30 37 C 2.4752 -0.330869 0 0
M  V30 38 O 3.34122 -0.830869 0 0
M  V30 39 C 6.04513 2.40471 0 0
M  V30 40 O 5.68358 0.794132 0 0
M  V30 41 O 2.4752 3.66913 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 12
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 41
M  V30 10 1 8 13
M  V30 11 1 8 17
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 40
M  V30 17 1 12 13
M  V30 18 1 12 39
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 15 38
M  V30 23 1 16 22
M  V30 24 1 16 17
M  V30 25 1 16 37
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 18 20
M  V30 29 1 20 21
M  V30 30 1 20 33
M  V30 31 1 21 26
M  V30 32 1 21 22
M  V30 33 1 21 32
M  V30 34 1 22 23
M  V30 35 2 23 24
M  V30 36 1 23 25
M  V30 37 1 25 26
M  V30 38 1 26 27
M  V30 39 1 27 31
M  V30 40 2 27 28
M  V30 41 1 28 29
M  V30 42 1 29 30
M  V30 43 2 30 31
M  V30 44 1 33 34
M  V30 45 2 34 35
M  V30 46 1 34 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