3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
6.6700 -0.1247 -0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8667 0.0602 -0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0612 -0.2209 0.2609 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2390 0.9771 -0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2008 0.9934 0.2692 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9166 -0.3277 -0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4234 0.1128 -0.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3916 -1.4991 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 -0.3764 0.4150 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1362 2.1790 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 -1.5923 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5622 1.6404 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 2.2025 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 -0.2843 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 -0.6632 0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1065 0.9675 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -1.4910 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4506 2.0950 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 -0.6881 1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 0.9880 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 -1.4820 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 -0.1184 -0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6948 -2.0544 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9530 -0.4034 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2235 -0.1063 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4204 -0.7836 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 0.8988 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 1.0841 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9865 -0.3039 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 -0.0471 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 -1.5280 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 -2.3948 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 3.0167 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 2.5378 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -1.7925 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 -2.4693 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1733 1.8993 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 2.1100 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 3.1098 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 2.3402 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 0.5459 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 -0.2596 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 -1.2166 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 -0.7709 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9886 -1.3845 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 -2.4803 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 3.0128 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -1.7019 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8029 0.0110 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 -0.6276 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0347 1.9536 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8715 0.8874 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9201 -1.7616 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1260 -2.2641 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 0.1043 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4841 -2.0587 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6449 -2.5713 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 -2.7061 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7005 -0.2613 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 -1.4513 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8502 0.2007 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4089 0.1653 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0388 0.5884 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5902 -1.1052 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4812 -0.6609 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2401 -0.3359 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2084 -1.8553 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 23 1 0 0 0 0
15 44 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylethanamine
4.2 InChl
InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1
4.3 InChlKey
ZTNBSFMIFOLVCM-MCTVSQGJSA-N
4.4 Canonical SMILES
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC)C)C)N(C)C
4.5 lsomeric SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C)N(C)C
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 野扇花 |
Willowleaf Sarcococca |
Sarcococca saligna |
7. 相关靶点
8. 相关疾病
