CAS号:--- - (1R,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one-科华智慧

1. 主信息

英文名:	(1R,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
中文名:	-
CAS编号:	-
化学分子式：	C₂₆H₂₈N₂O₈
化学分子量：	496.5 g/mol
SMILES：	C=C[C@@H]1[C@@H]2C[C@@H]3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=CO[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
来源：	-
结构类型：	-
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)

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 64 69 0 1 0 0 0 0 0999 V2000 -2.2982 -0.6690 1.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -0.0851 -0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 -0.7882 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 1.4252 3.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 2.5535 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 2.5941 -2.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1687 0.9630 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4938 -2.6278 1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 0.9746 1.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -0.1266 -1.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -0.3628 -0.0284 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4200 0.5325 -0.0408 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5993 -0.7190 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -1.5283 -0.2693 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0621 0.2252 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -1.1064 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9123 0.3810 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 1.3948 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.9507 2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 0.9022 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 0.0298 2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 0.3276 -0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4620 -2.8255 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 1.4100 -1.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9789 1.8032 -1.0295 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8747 0.5690 -0.9235 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2861 -0.4466 0.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8995 0.9013 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6194 0.3701 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9032 -0.1369 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1006 -1.7359 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -3.9539 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0230 0.3372 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6357 -0.6561 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7263 -0.1903 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0323 -0.6867 -2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 0.4355 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.3597 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -1.0536 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -1.5353 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 -1.6812 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 -1.9774 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.9353 2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 2.4859 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 0.3774 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 0.7432 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 -2.8490 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 1.0764 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 2.4312 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9949 0.1196 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2552 -0.0376 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 1.3023 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1186 -2.2253 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1299 -1.5563 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 -4.8581 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 -3.9980 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 2.8660 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3747 2.8155 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0731 1.3564 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5791 0.7232 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.0515 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8117 -0.2131 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5752 -1.0991 -3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 -2.7759 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 25 1 0 0 0 0 6 58 1 0 0 0 0 7 26 1 0 0 0 0 7 59 1 0 0 0 0 8 31 1 0 0 0 0 8 64 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 17 2 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 28 2 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 32 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one

4.2 InChl

InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1

4.3 InChlKey

BNDDTTIRGZIQSE-URGBAVMWSA-N

4.4 Canonical SMILES

C=C[C@@H]1[C@@H]2C[C@@H]3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=CO[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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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
琉球蛇根草	Liukiu Ophiorrhiza	Ophiorrhiza liukiuensis

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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