CAS号:515-03-7-香紫苏醇 - Sclareol-科华智慧

1. 主信息

英文名:	Sclareol
中文名:	香紫苏醇
CAS编号:	515-03-7
化学分子式：	C₂₀H₃₆O₂
化学分子量：	308.5 g/mol
SMILES：	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C
来源：	-
结构类型：	倍半萜类
其它名称或标识：	labd-14-ene-8alpha, 13beta-diol sclareol sclareol oxide

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	GC≥98%	80	点击购买	2-8℃	现货	-
科华智慧	1g	95%	83	点击购买	2-8℃	现货	-
科华智慧	5g	95%	166	点击购买	2-8℃	现货	-
科华智慧	25g	95%	448	点击购买	2-8℃	现货	-
科华智慧	100g	95%	1344	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 58 59 0 1 0 0 0 0 0999 V2000 1.1741 2.4374 0.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 0.6642 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -0.4365 -0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3930 0.2994 0.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1537 0.3140 0.2833 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7744 -0.4267 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 1.8577 0.0340 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1390 -1.9027 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 1.7938 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 2.4960 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -1.8901 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 -2.6427 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 -0.4888 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -0.3546 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 -0.3876 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 0.2429 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.3014 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 0.4117 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -0.1396 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3235 0.0298 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -1.5456 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -2.6332 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 0.2878 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 0.2025 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -1.9056 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 -2.4850 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 2.3001 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 1.9366 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 3.5552 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 2.5061 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -2.4467 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 -1.8974 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 -2.8387 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -3.6287 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 -0.6470 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -1.3176 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 0.4151 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -0.4054 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -1.3838 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 0.6353 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 -0.7890 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 -0.9870 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 0.3458 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -0.3545 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 1.2370 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 1.8441 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 2.0902 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 3.3838 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.4693 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 1.4249 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 2.2305 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 1.0743 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.5947 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 -0.2159 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -1.6792 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 0.6241 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7082 -3.5882 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 -2.6082 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 19 1 0 0 0 0 2 56 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

4.2 InChl

InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1

4.3 InChlKey

XVULBTBTFGYVRC-HHUCQEJWSA-N

4.4 Canonical SMILES

CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C

4.5 lsomeric SMILES

C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.02494 -2.70711 0 0
M  V30 2 C -1.73205 -2 0 0
M  V30 3 C -2.59808 -1.5 0 0
M  V30 4 C -2.59808 -0.5 0 0
M  V30 5 C -1.73205 -4.44089e-16 0 0
M  V30 6 C -0.866025 -0.5 0 0
M  V30 7 C -0.866025 -1.5 0 0
M  V30 8 C 0 -2 0 0
M  V30 9 C 0.866025 -1.5 0 0
M  V30 10 C 0.866025 -0.5 0 0
M  V30 11 C -0 -0 0 0
M  V30 12 C 8.32667e-16 1 0 0
M  V30 13 C -0.866025 1.5 0 0
M  V30 14 C -0.866025 2.5 0 0
M  V30 15 C -1.36603 3.36603 0 0
M  V30 16 C 2.22045e-15 3 0 0
M  V30 17 C 2.88658e-15 4 0 0
M  V30 18 O -1.86603 2.5 0 0
M  V30 19 C 1.86603 -0.5 0 0
M  V30 20 O 1.36603 0.366025 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 C -2.65593 -2.38268 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 22
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 6 21
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 10 19
M  V30 16 1 10 20
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 14 18
M  V30 23 2 16 17
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