CAS号:--- - [(1R,2S,5S,6S,7S,9R)-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate-科华智慧

1. 主信息

英文名:	[(1R,2S,5S,6S,7S,9R)-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
中文名:	-
CAS编号:	-
化学分子式：	C₂₉H₃₄O₆
化学分子量：	478.6 g/mol
SMILES：	C[C@@]1(CC[C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C5=CC=CC=C5)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 69 73 0 1 0 0 0 0 0999 V2000 -2.7832 -0.4140 0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 -1.1024 -0.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 1.4536 1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 1.7474 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -1.7808 -2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 0.9019 1.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.8443 -0.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3842 1.0911 -0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4133 -0.9425 -1.5187 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8009 0.5048 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 1.9565 0.8521 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8967 -0.1925 -1.4491 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4260 -1.4749 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 -0.9440 -2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 1.4287 0.5197 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3324 2.2692 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 2.5756 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 2.2416 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8458 3.2533 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -2.8268 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 -1.6606 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -1.8345 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 1.4280 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -2.7384 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 1.8092 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 -3.5820 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -2.7425 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 2.1703 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 1.8046 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -4.4299 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -3.5903 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4934 2.5269 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 2.1610 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -4.4340 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 2.5223 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 -1.4593 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 0.5832 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 1.1385 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 0.1445 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -1.9789 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.4630 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 0.5384 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 1.4199 2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 3.1097 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 3.5198 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 2.7407 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 2.0699 -2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 2.3448 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 3.2166 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 3.8837 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 3.8650 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 3.0448 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -3.0624 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -2.8555 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 -3.6328 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -2.0035 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 -2.3991 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 -0.7381 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 2.1155 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -3.5934 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -2.1005 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 2.1813 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 1.5145 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -5.0867 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -3.5932 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 2.8085 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 2.1544 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -5.0939 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5923 2.7992 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 11 1 0 0 0 0 3 59 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 27 31 2 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 63 1 0 0 0 0 30 34 2 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,2S,5S,6S,7S,9R)-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

4.2 InChl

InChI=1S/C29H34O6/c1-26(2)21-17-23(34-25(31)20-13-9-6-10-14-20)28(4)22(33-24(30)19-11-7-5-8-12-19)15-16-27(3,32)29(28,18-21)35-26/h5-14,21-23,32H,15-18H2,1-4H3/t21-,22+,23+,27+,28+,29+/m1/s1

4.3 InChlKey

CYOADIGGOGPHKJ-APKWJLQYSA-N

4.4 Canonical SMILES

C[C@@]1(CC[C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C5=CC=CC=C5)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
火麻仁	Hemp Seed	Semen Canbis;Fructus Canbis
雷公藤	root of common htreewingnut	radix tripterygii wilfordii

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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