CAS号:635-65-4-胆红素 - Bilirubin-科华智慧

1. 主信息

英文名:	Bilirubin
中文名:	胆红素
CAS编号:	635-65-4
化学分子式：	C₃₃H₃₆N₄O₆
化学分子量：	584.7 g/mol
SMILES：	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C
来源：	-
结构类型：	-
其它名称或标识：	Bilirubin Bilirubin IX alpha Bilirubin, (15E)-Isomer Bilirubin, (4E)-Isomer Bilirubin, (4E,15E)-Isomer

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%	100	点击购买	-20℃	现货	-
科华智慧	250mg	BR，98%	192	点击购买	-20℃	现货	-
科华智慧	1g	BR，98%	552	点击购买	-20℃	现货	-
科华智慧	5g	BR，98%	1680	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 79 82 0 0 0 0 0 0 0999 V2000 -7.0275 0.9543 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 0.4357 -3.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1557 1.0062 1.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 2.5676 -2.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -3.4506 -2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -0.7776 -0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -0.4773 1.7763 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 2.4834 1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -2.8788 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 1.0645 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 1.8263 1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 0.3158 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 2.3582 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -0.4145 1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 2.7991 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -1.7686 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 3.2032 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.7781 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 2.9926 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 0.0776 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 2.8397 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 -2.9522 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 3.7463 -2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 0.3434 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 1.5569 -1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -2.7906 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 3.1967 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -3.2944 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 2.2979 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -4.3305 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.3935 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5076 0.8079 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 1.6119 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 1.2426 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -4.5245 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -3.5708 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.3481 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -5.0303 1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 3.5153 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 0.7884 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -5.4299 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8515 3.3902 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -6.6943 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 2.3176 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 2.0902 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 -0.1794 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 2.2329 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -0.6456 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 0.9947 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 3.0497 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 3.6905 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -3.8793 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -3.0518 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 -2.8638 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 3.8991 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 4.7117 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 3.0622 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 -0.5680 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 1.1286 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.6952 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 1.3888 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -3.1953 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 4.1603 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -2.1549 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 0.7193 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -4.3075 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -5.7158 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 -5.5979 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 4.5086 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 0.1816 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 0.1752 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 1.6208 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -5.0632 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 1.2417 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 0.4595 -3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 4.2786 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2218 2.4366 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -7.3287 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -7.1390 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 74 1 0 0 0 0 2 33 1 0 0 0 0 2 75 1 0 0 0 0 3 32 2 0 0 0 0 4 33 2 0 0 0 0 5 36 2 0 0 0 0 6 37 2 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 46 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 36 1 0 0 0 0 9 64 1 0 0 0 0 10 29 1 0 0 0 0 10 37 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 32 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 33 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 35 2 0 0 0 0 30 38 1 0 0 0 0 31 34 2 0 0 0 0 31 39 1 0 0 0 0 34 37 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 42 2 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

4.2 InChl

InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

4.3 InChlKey

BPYKTIZUTYGOLE-IFADSCNNSA-N

4.4 Canonical SMILES

CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C

4.5 lsomeric SMILES

CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.94242 2.39869 0 0
M  V30 2 C 1.94242 2.39869 0 0
M  V30 3 C 1.35464 1.58967 0 0
M  V30 4 N 0.403579 1.89869 0 0
M  V30 5 C 0.403579 2.89869 0 0
M  V30 6 C 1.35464 3.20771 0 0
M  V30 7 C 1.66365 4.15876 0 0
M  V30 8 C 2.6418 4.36668 0 0
M  V30 9 C 2.95082 5.31773 0 0
M  V30 10 O 2.28169 6.06088 0 0
M  V30 11 O 3.92896 5.52564 0 0
M  V30 12 C -0.405438 3.48648 0 0
M  V30 13 C -1.31898 3.07974 0 0
M  V30 14 C -2.18501 3.57974 0 0
M  V30 15 C -2.92815 2.91061 0 0
M  V30 16 C -2.52142 1.99706 0 0
M  V30 17 N -1.5269 2.10159 0 0
M  V30 18 C -3.02142 1.13104 0 0
M  V30 19 C -4.02142 1.13104 0 0
M  V30 20 C -4.6092 0.32202 0 0
M  V30 21 C -5.56026 0.631037 0 0
M  V30 22 C -5.56026 1.63104 0 0
M  V30 23 O -6.36928 2.21882 0 0
M  V30 24 N -4.6092 1.94005 0 0
M  V30 25 C -6.36928 0.0432518 0 0
M  V30 26 C -4.30019 -0.629036 0 0
M  V30 27 C -4.96932 -1.37218 0 0
M  V30 28 C -3.9063 3.11852 0 0
M  V30 29 C -2.28954 4.57426 0 0
M  V30 30 C -1.48052 5.16205 0 0
M  V30 31 C -1.58505 6.15657 0 0
M  V30 32 O -2.49859 6.5633 0 0
M  V30 33 O -0.776032 6.74435 0 0
M  V30 34 C 1.66365 0.638616 0 0
M  V30 35 C 0.994522 -0.104528 0 0
M  V30 36 C 1.20243 -1.08268 0 0
M  V30 37 C 0.336408 -1.58268 0 0
M  V30 38 C -0.406737 -0.913545 0 0
M  V30 39 O -1.38488 -1.12146 0 0
M  V30 40 N 0 -0 0 0
M  V30 41 C 0.23188 -2.5772 0 0
M  V30 42 C 1.0409 -3.16498 0 0
M  V30 43 C 2.11598 -1.48941 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 34
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 12
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 12 13
M  V30 15 1 13 17
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 29
M  V30 19 2 15 16
M  V30 20 1 15 28
M  V30 21 1 16 17
M  V30 22 1 16 18
M  V30 23 2 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 20 26
M  V30 28 1 21 22
M  V30 29 1 21 25
M  V30 30 2 22 23
M  V30 31 1 22 24
M  V30 32 2 26 27
M  V30 33 1 29 30
M  V30 34 1 30 31
M  V30 35 2 31 32
M  V30 36 1 31 33
M  V30 37 2 34 35
M  V30 38 1 35 40
M  V30 39 1 35 36
M  V30 40 2 36 37
M  V30 41 1 36 43
M  V30 42 1 37 38
M  V30 43 1 37 41
M  V30 44 2 38 39
M  V30 45 1 38 40
M  V30 46 2 41 42
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
蓼大青叶	Indigoplant Leaf	Folium Polygoni Tinctorii
牛黄	Cow-bezoar	Calculus Bovis
人工牛黄	Artificial Bezoar	Calculus Bovis Artificiosus

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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