CAS号:21499-66-1-鸦胆子苦素D - Brucein D-科华智慧

1. 主信息

英文名:	Brucein D
中文名:	鸦胆子苦素D
CAS编号:	21499-66-1
化学分子式：	C₂₀H₂₆O₉
化学分子量：	410.4 g/mol
SMILES：	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O
来源：	鸦胆子
结构类型：	二萜类
其它名称或标识：	bruceine D

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%	960	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 55 59 0 1 0 0 0 0 0999 V2000 2.2947 -1.4485 -1.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 2.5007 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 1.1068 -1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -2.9646 -0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -1.8937 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 1.1413 1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 -2.4451 1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 3.2908 1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -1.4244 1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 0.2319 -0.8120 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0889 -0.5997 0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3112 0.3055 -0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6478 -0.4341 -0.2049 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7317 -1.1579 -0.4007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4034 1.6711 -1.0037 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4369 -2.0483 0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2039 -0.5475 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 1.1105 -0.2377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9689 -2.1281 0.5342 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0879 1.8066 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 0.9940 1.1190 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5130 -1.0323 0.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0758 -1.0877 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 -1.4135 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 1.4312 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 2.3662 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 -0.6856 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3693 0.5989 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 2.7555 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 -0.1274 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 2.1627 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -2.4104 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 -1.1547 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 0.0995 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 1.5300 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -3.1577 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 1.4325 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 2.8792 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 0.4511 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 -0.6262 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -2.1640 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -0.9537 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 -0.6549 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 -2.4742 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 -0.8732 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 -1.1296 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 0.6137 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -3.4336 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -2.1698 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 0.8355 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 1.5799 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -2.8334 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 2.9176 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 2.8136 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 3.5766 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 47 1 0 0 0 0 4 16 1 0 0 0 0 4 48 1 0 0 0 0 5 19 1 0 0 0 0 5 49 1 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 22 1 0 0 0 0 7 52 1 0 0 0 0 8 26 2 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 27 28 1 0 0 0 0 28 50 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

4.2 InChl

InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1

4.3 InChlKey

JBDMZGKDLMGOFR-KQSRGDCESA-N

4.4 Canonical SMILES

CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O

4.5 lsomeric SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.06523 -2.57324 0 0
M  V30 2 C -1.05065 -1.59853 0 0
M  V30 3 C -1.65325 -1.23849 0 0
M  V30 4 C -1.64275 -0.536609 0 0
M  V30 5 O -2.47958 -0.0366241 0 0
M  V30 6 C -1.02965 -0.194762 0 0
M  V30 7 C -0.42705 -0.554797 0 0
M  V30 8 C -0.437551 -1.25668 0 0
M  V30 9 C 0.165047 -1.61672 0 0
M  V30 10 C 0.778145 -1.27487 0 0
M  V30 11 C 0.788646 -0.572985 0 0
M  V30 12 C 0.186049 -0.21295 0 0
M  V30 13 C 0.091822 0.482659 0 0
M  V30 14 C 0.576921 0.990033 0 0
M  V30 15 C 1.27606 0.927109 0 0
M  V30 16 C 1.57729 -1.08227e-16 0 0
M  V30 17 C 2.0513 -0.472989 0 0
M  V30 18 C 1.97704 -1.13848 0 0
M  V30 19 O 2.803 -1.65623 0 0
M  V30 20 O 1.41043 -1.49535 0 0
M  V30 21 O 2.97107 -0.150039 0 0
M  V30 22 O 2.53445 0.184731 0 0
M  V30 23 O 0.301236 0.927109 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 C 2.10101 1.44646 0 0
M  V30 26 O 0.234394 1.90269 0 0
M  V30 27 O -0.835287 0.783895 0 0
M  V30 28 C -0.412468 0.419914 0 0
M  V30 29 O -1.00048 1.75466 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 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 6 29
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 28
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 20
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 24
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 27
M  V30 22 1 14 15
M  V30 23 1 14 26
M  V30 24 1 15 16
M  V30 25 1 15 23
M  V30 26 1 15 25
M  V30 27 1 16 17
M  V30 28 1 16 22
M  V30 29 1 17 18
M  V30 30 1 17 21
M  V30 31 2 18 19
M  V30 32 1 18 20
M  V30 33 1 23 24
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