CAS号:123940-54-5-竹红菌丙素 - Hypocrellin b-科华智慧

1. 主信息

英文名:	Hypocrellin b
中文名:	竹红菌丙素
CAS编号:	123940-54-5
化学分子式：	C₃₀H₂₄O₉
化学分子量：	528.5 g/mol
SMILES：	CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
来源：	-
结构类型：	-
其它名称或标识：	hypocrellin B

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	10mg	HPLC≥97%	640	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥97%	1120	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 63 68 0 0 0 0 0 0 0999 V2000 -0.8749 -4.5104 -0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 0.5953 -0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 2.3993 1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 3.4721 -0.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 -3.8010 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 3.1213 -0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9911 -1.9118 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 4.8058 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 -1.4061 1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -0.8860 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 0.1063 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 -0.5041 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 1.4743 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -2.2469 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 0.8574 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 1.8369 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -0.1710 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -2.6898 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 -1.4947 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 2.4750 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.4860 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 -2.6686 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -3.2025 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 0.8595 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 -2.8339 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.1713 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 1.1662 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 3.2377 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 -1.1176 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 3.9052 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 0.2615 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 4.2092 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -4.0415 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -1.4848 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -1.5732 2.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 -4.8869 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0299 0.3266 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 2.3165 2.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 3.3193 -2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -3.6807 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 -2.0318 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 0.4930 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 5.2249 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -4.5736 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -4.6228 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -4.0166 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -4.6687 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 3.9350 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -2.4499 3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 -0.6652 3.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 -1.6697 2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -5.0987 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -5.7991 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -4.1112 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 0.1074 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 -0.5431 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 1.1963 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 1.6582 3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 3.3182 3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 1.9814 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 3.4749 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 2.3107 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 4.0654 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 36 1 0 0 0 0 2 24 1 0 0 0 0 2 37 1 0 0 0 0 3 27 1 0 0 0 0 3 38 1 0 0 0 0 4 28 1 0 0 0 0 4 39 1 0 0 0 0 5 25 1 0 0 0 0 5 47 1 0 0 0 0 6 26 1 0 0 0 0 6 48 1 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 33 46 1 0 0 0 0 34 35 1 0 0 0 0 35 49 1 0 0 0 0 35 50 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 36 53 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione

4.2 InChl

InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,34-35H,7H2,1-6H3

4.3 InChlKey

SBMXTMAIKRQSQE-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.396324 -4.22032 0 0
M  V30 2 C -0.20156 -3.44114 0 0
M  V30 3 C -0.885244 -3.62433 0 0
M  V30 4 C -1.49822 -3.27043 0 0
M  V30 5 C -1.49314 -2.28342 0 0
M  V30 6 C -0.643826 -1.79058 0 0
M  V30 7 C -0.0308521 -2.14448 0 0
M  V30 8 C 0.15234 -2.82816 0 0
M  V30 9 C 0.485633 -1.74636 0 0
M  V30 10 C 0.496389 -1.09432 0 0
M  V30 11 C -0.00668345 -0.67938 0 0
M  V30 12 C -0.64476 -0.813984 0 0
M  V30 13 C -1.49162 -0.325049 0 0
M  V30 14 C -2.34766 -0.80687 0 0
M  V30 15 C -2.34 -1.79449 0 0
M  V30 16 C -3.20205 -2.28672 0 0
M  V30 17 C -4.05397 -1.79487 0 0
M  V30 18 O -4.81655 -2.2329 0 0
M  V30 19 C -4.04968 -0.820892 0 0
M  V30 20 C -3.19958 -0.315016 0 0
M  V30 21 O -3.20607 0.668673 0 0
M  V30 22 C -4.17974 0.808866 0 0
M  V30 23 C -3.19147 -3.26928 0 0
M  V30 24 C -2.34461 -3.75822 0 0
M  V30 25 O -2.33817 -4.73509 0 0
M  V30 26 C -1.48895 -5.21794 0 0
M  V30 27 O -3.95826 -3.71876 0 0
M  V30 28 C -1.19083 0.284151 0 0
M  V30 29 C -0.526994 0.428812 0 0
M  V30 30 C 0 0 0 0
M  V30 31 O 0.889019 0.417406 0 0
M  V30 32 O -1.79559 1.058 0 0
M  V30 33 C -1.4278 1.96867 0 0
M  V30 34 O 1.38817 -0.682846 0 0
M  V30 35 O 1.36335 -2.18702 0 0
M  V30 36 C 1.42058 -3.16749 0 0
M  V30 37 C -1.01344 -4.59806 0 0
M  V30 38 O -1.92081 -4.97391 0 0
M  V30 39 C -0.23426 -5.19594 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 37
M  V30 6 1 4 24
M  V30 7 2 4 5
M  V30 8 1 5 15
M  V30 9 1 5 6
M  V30 10 1 6 12
M  V30 11 2 6 7
M  V30 12 1 7 8
M  V30 13 1 7 9
M  V30 14 2 9 10
M  V30 15 1 9 35
M  V30 16 1 10 11
M  V30 17 1 10 34
M  V30 18 1 11 30
M  V30 19 2 11 12
M  V30 20 1 12 13
M  V30 21 2 13 14
M  V30 22 1 13 28
M  V30 23 1 14 20
M  V30 24 1 14 15
M  V30 25 2 15 16
M  V30 26 1 16 17
M  V30 27 1 16 23
M  V30 28 2 17 18
M  V30 29 1 17 19
M  V30 30 2 19 20
M  V30 31 1 20 21
M  V30 32 1 21 22
M  V30 33 2 23 24
M  V30 34 1 23 27
M  V30 35 1 24 25
M  V30 36 1 25 26
M  V30 37 2 28 29
M  V30 38 1 28 32
M  V30 39 1 29 30
M  V30 40 2 30 31
M  V30 41 1 32 33
M  V30 42 1 35 36
M  V30 43 2 37 38
M  V30 44 1 37 39
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
天竺黄	Chinese schinzostachyum Tabasheer	Concretio Silicea Bambusae

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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