CAS号:1063-77-0-诺米林 - Nomilin-科华智慧

1. 主信息

英文名:	Nomilin
中文名:	诺米林
CAS编号:	1063-77-0
化学分子式：	C₂₈H₃₄O₉
化学分子量：	514.6 g/mol
SMILES：	CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
来源：	酸橙香橼佛手
结构类型：	二萜类
其它名称或标识：	nomilin

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%	396	点击购买	2-8℃	现货	-
科华智慧	25mg	≥98%	320	点击购买	2-8℃	现货	-
科华智慧	100mg	≥98%	960	点击购买	2-8℃	现货	-
科华智慧	500mg	≥98%	2483	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 71 76 0 1 0 0 0 0 0999 V2000 2.6283 2.1000 -1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 0.9686 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 2.7541 1.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 0.0367 1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -1.8582 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 3.1430 1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 -3.5480 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 -2.0841 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -3.9007 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 1.4065 -0.3982 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2528 1.6625 -0.6294 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2813 -0.0148 -0.1189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5136 0.2901 -0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7195 2.5366 -0.0027 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1155 0.3434 -0.9037 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6620 -0.9742 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -0.6299 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 1.1540 0.3624 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4099 2.3444 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -0.0370 -0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0923 2.6043 -1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 2.5114 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -1.1275 -0.8898 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9162 -0.4083 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 2.2537 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 1.2992 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 0.9711 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 -1.3879 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 -1.3135 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 1.9126 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 2.1870 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 -1.1527 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4587 -1.6983 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -2.5362 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -3.1706 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -3.0299 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 -3.6077 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 -0.1974 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 3.5080 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -1.9893 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -1.0214 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -0.1592 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 -1.5778 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 0.5594 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 0.2386 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 2.9978 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 3.2143 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 2.9606 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 3.5252 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 2.1317 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 -1.6101 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -0.1859 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -1.4770 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 0.1371 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 0.5259 -2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 2.0394 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 0.8261 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -2.3266 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 -0.6926 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 2.0369 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 2.8974 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 1.2950 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 2.1033 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 1.8556 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 3.2473 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 -1.0486 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -2.8054 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4170 -3.7194 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 -2.8846 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -3.7132 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -4.5719 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 19 2 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 23 1 0 0 0 0 5 35 1 0 0 0 0 6 25 2 0 0 0 0 7 34 1 0 0 0 0 7 36 1 0 0 0 0 8 32 2 0 0 0 0 9 35 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 25 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 20 28 1 0 0 0 0 20 45 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 33 1 0 0 0 0 28 34 2 0 0 0 0 29 32 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 30 62 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 33 36 2 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 37 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

4.2 InChl

InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1

4.3 InChlKey

KPDOJFFZKAUIOE-WNGDLQANSA-N

4.4 Canonical SMILES

CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C

4.5 lsomeric SMILES

CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.75126 3.36407 0 0
M  V30 2 C 3.03525 2.69971 0 0
M  V30 3 O 2.1019 2.98761 0 0
M  V30 4 O 3.2526 1.74746 0 0
M  V30 5 C 4.18595 1.45956 0 0
M  V30 6 C 4.8503 2.17556 0 0
M  V30 7 C 5.82432 2.10257 0 0
M  V30 8 O 6.31269 2.94845 0 0
M  V30 9 O 6.37454 1.29555 0 0
M  V30 10 C 6.08663 0.362195 0 0
M  V30 11 C 5.17741 0.00535071 0 0
M  V30 12 C 4.33152 0.493723 0 0
M  V30 13 C 3.48564 0.00535071 0 0
M  V30 14 C 2.63975 0.493723 0 0
M  V30 15 C 1.79387 0.00535071 0 0
M  V30 16 C 1.79387 -0.971393 0 0
M  V30 17 C 0.947983 -1.45977 0 0
M  V30 18 O 0.947983 -2.43651 0 0
M  V30 19 C 1.79387 -2.92488 0 0
M  V30 20 O 1.79387 -3.90163 0 0
M  V30 21 C 2.63975 -2.43651 0 0
M  V30 22 C 2.63975 -1.45977 0 0
M  V30 23 C 3.48564 -0.971393 0 0
M  V30 24 C 4.33152 -1.45977 0 0
M  V30 25 O 4.33152 -2.43651 0 0
M  V30 26 C 5.17741 -0.971393 0 0
M  V30 27 C 3.48564 -2.92488 0 0
M  V30 28 O 3.48564 -1.94814 0 0
M  V30 29 C 0.102098 -0.971393 0 0
M  V30 30 C -0.790203 -1.36867 0 0
M  V30 31 O -1.44377 -0.642809 0 0
M  V30 32 C -0.9554 0.203077 0 0
M  V30 33 C 0 -0 0 0
M  V30 34 C 0.947983 -0.483021 0 0
M  V30 35 C 5.30554 0.566715 0 0
M  V30 36 C 6.37454 -0.571155 0 0
M  V30 37 C 7.03889 0.144849 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 2 7 8
M  V30 9 1 7 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 10 36
M  V30 13 1 10 37
M  V30 14 1 11 26
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 12 35
M  V30 18 1 13 23
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 16 22
M  V30 23 1 16 17
M  V30 24 1 16 34
M  V30 25 1 17 18
M  V30 26 1 17 29
M  V30 27 1 18 19
M  V30 28 2 19 20
M  V30 29 1 19 21
M  V30 30 1 21 28
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 22 28
M  V30 34 1 23 24
M  V30 35 1 23 27
M  V30 36 2 24 25
M  V30 37 1 24 26
M  V30 38 1 29 33
M  V30 39 2 29 30
M  V30 40 1 30 31
M  V30 41 1 31 32
M  V30 42 2 32 33
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