CAS号:434-16-2-7-脱氢胆固醇 - 7-Dehydrocholesterol-科华智慧

1. 主信息

英文名:	7-Dehydrocholesterol
中文名:	7-脱氢胆固醇
CAS编号:	434-16-2
化学分子式：	C₂₇H₄₄O
化学分子量：	384.6 g/mol
SMILES：	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	7,8-didehydrocholesterol 7-dehydrocholesterol 7-dehydrocholesterol, (3alpha)-isomer 7-dehydrocholesterol, (3beta,10alpha)-isomer 7-dehydrocholesterol, (3beta,9beta)-isomer

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	280	2-8℃	现货	-
科华智慧	1g	≥98%	480	2-8℃	现货	-
科华智慧	5g	≥98%	1440	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 75 0 1 0 0 0 0 0999 V2000 7.5889 -1.2921 -0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 0.7115 0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1272 0.7318 -0.7558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2884 0.7606 0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9475 -0.4419 0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3950 -0.5994 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 1.8563 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 0.6816 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 1.7800 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -0.3322 0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1295 -0.6864 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 1.0870 1.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4254 1.9301 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 0.3965 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -1.7807 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 1.4493 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 0.4676 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 1.0882 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 1.2179 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 0.2217 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -1.8761 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 0.0820 2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -1.2381 -0.6746 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2372 -0.2130 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6620 -0.1247 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1725 -1.4527 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1364 -2.5993 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3389 -1.8254 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 -0.1955 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -0.2235 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -1.3417 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -1.4639 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 -0.7112 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 1.7234 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 2.8395 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 2.7753 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 1.4534 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.0361 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -1.6747 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 2.0892 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 2.0727 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 2.8670 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 1.8194 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -2.4025 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -2.2384 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 2.2085 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 0.6763 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 1.4347 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.0821 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4263 1.3355 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 1.9052 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 1.7512 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 0.6240 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2362 0.8154 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 -1.4045 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 -2.9286 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -0.9495 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 0.1131 3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 0.3370 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -1.7945 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 -0.4755 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 -1.0129 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 0.6618 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3397 0.1824 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8444 -2.2277 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2113 -1.3002 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1161 -2.9114 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6534 -3.4760 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6430 -2.3161 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 -2.1117 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7916 -2.6795 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2957 -0.9956 -2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 16 2 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

4.2 InChl

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

4.3 InChlKey

UCTLRSWJYQTBFZ-DDPQNLDTSA-N

4.4 Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C

4.5 lsomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

4.6 SDF文件

补充中

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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
蟾酥	Toad Skin Secretion Cake	Bufo bufo gargarizans, Bufo melanostictus
水龙骨	Japanese Polypody	Polypodium niponicum

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7. 相关靶点

基因靶点	靶点位置	参考文献
BAX	19q13.33	24561580
BCL2	18q21.33	24561580
CASP3	4q35.1	24561580
PARP1	1q42.12	24561580

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8. 相关疾病

疾病名称	疾病类型	参考文献
melanoma	disease	24561580

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