3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-7.3000 -0.9116 -2.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0067 0.4172 -1.8725 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 0.2253 0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1995 -0.9768 0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2883 -0.8952 0.7750 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8839 0.4075 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4225 -0.2024 0.4733 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4633 1.4912 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 -2.1859 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 0.5662 0.4314 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0455 1.6615 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4713 -1.7153 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 -2.1209 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 0.5640 1.0598 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9660 0.3925 2.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -0.7396 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -2.0181 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 1.7369 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 0.8806 1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 -0.0134 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4537 2.0590 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4806 1.7568 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 -0.7997 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9714 0.4344 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 -0.0042 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3248 -0.6445 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6434 -0.0357 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7162 1.4428 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8734 -0.7725 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 -0.9781 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 -0.8704 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 0.2959 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -0.0919 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 1.4500 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 2.4040 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 -3.0609 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 -2.4677 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 2.5232 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2022 1.9242 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 -1.9249 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 -2.2610 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 -2.2246 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 -3.0341 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 0.4467 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 0.4905 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 1.2914 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 -0.4560 3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6780 -2.0583 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 -2.9012 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 1.6602 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6369 2.7031 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3678 1.8795 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 0.8515 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 0.1651 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7458 0.5755 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 -1.0364 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 2.5553 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 2.5606 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1193 2.2496 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9634 1.9491 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7832 2.5560 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7130 -1.7695 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -0.5759 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 1.0176 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3080 -0.6023 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 -1.7108 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6767 -0.1069 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6134 1.5736 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6776 1.8744 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9362 2.0305 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9223 -0.7260 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7944 -0.3363 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8469 -1.8273 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0774 -0.8128 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 74 1 0 0 0 0
2 24 2 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 15 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 22 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
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 24 1 0 0 0 0
23 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 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(NZ)-N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
4.2 InChl
InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21-/t19-,22+,23-,24+,25+,26+,27-/m1/s1
4.3 InChlKey
QNTASHOAVRSLMD-FCARAQADSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO)CCC34C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N\O)/CC[C@]34C)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
7. 相关靶点
8. 相关疾病
