CAS号:70407-20-4-Territrem B - Territrem B-科华智慧

1. 主信息

英文名:	Territrem B
中文名:	Territrem B
CAS编号:	70407-20-4
化学分子式：	C₂₉H₃₄O₉
化学分子量：	526.6 g/mol
SMILES：	CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)C)O)C)C
来源：	微生物
结构类型：	-
其它名称或标识：	territrem 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	500μg	HPLC≥95%	960	点击购买	2-8℃	现货	-
科华智慧	1mg	HPLC≥95%	1600	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 72 76 0 1 0 0 0 0 0999 V2000 0.7118 1.3208 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 0.5522 -1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -0.5229 -1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -2.7087 -0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -1.6423 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 -3.0566 1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8576 -2.1453 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3078 2.5328 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9538 0.3818 -0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 -0.3494 0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9640 0.7846 -0.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6384 -0.2275 0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0826 1.2115 0.3902 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3960 2.1799 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 0.7224 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 2.2721 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -1.2640 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -1.6994 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -0.3340 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.6394 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0200 -0.7207 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 1.4354 -1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1590 1.3920 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 -1.8071 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -0.9199 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 0.2750 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -1.9604 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 0.5638 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 -0.3760 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 -0.1804 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 1.0948 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 -1.2652 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0619 -1.0766 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 1.2832 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6104 0.1975 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0754 -2.4426 -1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3948 3.5872 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3793 1.2727 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 2.9379 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 2.4622 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 3.2788 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 2.1832 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -1.3173 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -2.2661 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 0.6689 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -0.9350 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -0.7761 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 2.5211 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 0.8704 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 1.9102 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0880 -0.8824 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2936 1.4294 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 0.9514 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 2.4832 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 2.4643 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 0.9557 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2530 1.3001 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -0.3036 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.4332 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6649 -2.8021 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 1.5371 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 1.9123 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 -2.2660 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 -2.6829 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5601 -1.6015 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7334 -3.3137 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 3.4429 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9819 4.5088 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6712 3.7370 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6606 1.3260 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5563 2.2684 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3274 0.8990 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 58 1 0 0 0 0 3 12 1 0 0 0 0 3 59 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 27 2 0 0 0 0 7 33 1 0 0 0 0 7 36 1 0 0 0 0 8 34 1 0 0 0 0 8 37 1 0 0 0 0 9 35 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 25 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 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 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,7R,10R)-1,7-dihydroxy-2,6,6,10-tetramethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

4.2 InChl

InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1

4.3 InChlKey

PBXNNDFKPQPJBB-VJLHXPKFSA-N

4.4 Canonical SMILES

CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)C)O)C)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)(C(=O)C=CC3(C)C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.18702 -2.03407 0 0
M  V30 2 C 6.9282 -3 0 0
M  V30 3 C 6.9282 -4 0 0
M  V30 4 C 6.06218 -4.5 0 0
M  V30 5 C 5.19615 -4 0 0
M  V30 6 O 4.33013 -4.5 0 0
M  V30 7 C 5.19615 -3 0 0
M  V30 8 C 6.06218 -2.5 0 0
M  V30 9 C 6.06218 -1.5 0 0
M  V30 10 C 5.19615 -1 0 0
M  V30 11 C 4.33013 -1.5 0 0
M  V30 12 C 4.33013 -2.5 0 0
M  V30 13 C 3.4641 -3 0 0
M  V30 14 C 2.59808 -2.5 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 O 3.4641 -1 0 0
M  V30 17 C 1.73205 -1 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 O 0.866025 -2.5 0 0
M  V30 20 C 1.73205 -3 0 0
M  V30 21 O 1.73205 -4 0 0
M  V30 22 C 6.66134e-16 -1 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -1.73205 -1 0 0
M  V30 25 C -1.73205 -1.60982e-15 0 0
M  V30 26 C -0.866025 0.5 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 O -0.866025 1.5 0 0
M  V30 29 C -1.73205 2 0 0
M  V30 30 O -2.59808 0.5 0 0
M  V30 31 C -3.4641 -2.55351e-15 0 0
M  V30 32 O -2.59808 -1.5 0 0
M  V30 33 C -3.4641 -1 0 0
M  V30 34 O 4.33013 -3.5 0 0
M  V30 35 C 4.33013 -0.5 0 0
M  V30 36 O 6.9282 -2 0 0
M  V30 37 C 4.33013 -3.5 0 0
M  V30 38 C 7.72156 -3.60876 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 1 2 3
M  V30 4 1 2 38
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 37
M  V30 12 1 8 9
M  V30 13 1 8 36
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 11 35
M  V30 19 1 12 13
M  V30 20 1 12 34
M  V30 21 1 13 14
M  V30 22 1 14 20
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 1 15 17
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 18 22
M  V30 29 1 19 20
M  V30 30 2 20 21
M  V30 31 1 22 27
M  V30 32 2 22 23
M  V30 33 1 23 24
M  V30 34 2 24 25
M  V30 35 1 24 32
M  V30 36 1 25 26
M  V30 37 1 25 30
M  V30 38 2 26 27
M  V30 39 1 26 28
M  V30 40 1 28 29
M  V30 41 1 30 31
M  V30 42 1 32 33
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